3-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 552469
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C1CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O/c1-14-2-3-16-11-17(20(24)22-19(16)10-14)13-23(18-4-5-18)12-15-6-8-21-9-7-15/h2-3,6-11,18H,4-5,12-13H2,1H3,(H,22,24)
• InChIKey: URLIBCYXJAKQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5003819
• LogD (pH = 7.4): 2.2569137
• Log P: 2.9064548
• 摩尔折射率: 97.8459 cm^3
• 极化性: 36.62652 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5