等级
purum
方案
≥96.0% (NT)
mp
172-175 °C
174-176 °C (lit.)
SMILES字符串
CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C
InChI
1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
InChI key
VVBLNCFGVYUYGU-UHFFFAOYSA-N
法规信息
新产品
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Control of hepatitis C: a medicinal chemistry perspective.
Christopher P Gordon et al.
Journal of medicinal chemistry, 48(1), 1-20 (2005-01-07)
Ilaria Massarelli et al.
European journal of medicinal chemistry, 44(9), 3658-3664 (2009-03-11)
A dataset comprising 55 chemicals with hepatocarcinogenic potency indices was collected from the Carcinogenic Potency Database with the aim of developing QSAR models enabling prediction of the above unwanted property for New Chemical Entities. The dataset was rationally split into
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