3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 405487
• 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)cccc2C)CN(C1CC1)Cc1ncccc1
• Canonical SMILES: O=c1[nH]c2c(cc1CN(C1CC1)Cc1ccccn1)cccc2C
• InChI: InChI=1S/C20H21N3O/c1-14-5-4-6-15-11-16(20(24)22-19(14)15)12-23(18-8-9-18)13-17-7-2-3-10-21-17/h2-7,10-11,18H,8-9,12-13H2,1H3,(H,22,24)
• InChIKey: IUJPAKCWOOJIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.698916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5073457
• LogD (pH = 7.4): 2.8505793
• Log P: 2.9879267
• 摩尔折射率: 97.3237 cm^3
• 极化性: 36.62853 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