N-[(2-chloropyridin-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 768413
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C20H20ClN3O/c1-4-14-7-8-18-16(11-14)17(10-13(2)23-18)20(25)24(3)12-15-6-5-9-22-19(15)21/h5-11H,4,12H2,1-3H3
• InChIKey: UKOCMJSNGKDDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8442976
• LogD (pH = 7.4): 3.8492126
• Log P: 3.8492756
• 摩尔折射率: 101.4066 cm^3
• 极化性: 39.456585 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4