7-chloro-N-(2-methoxyethyl)-2-methyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 826992
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c2c(nc(c1)C)cc(cc2)Cl
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc2c1ccc(c2)Cl)Cc1ccncc1
• InChI: InChI=1S/C20H20ClN3O2/c1-14-11-18(17-4-3-16(21)12-19(17)23-14)20(25)24(9-10-26-2)13-15-5-7-22-8-6-15/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: TWNTWWKPHTUKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-(2-methoxyethyl)-2-methyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-N-(2-methoxyethyl)-2-methyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• 别名: 7-chloro-N-(2-methoxyethyl)-2-methyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5139773
• LogD (pH = 7.4): 2.6225064
• Log P: 2.6241329
• 摩尔折射率: 101.7466 cm^3
• 极化性: 40.156578 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.35
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6