3-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 556456
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(C(C1CC1)c1ncccc1)C
• Canonical SMILES: CN(C(c1ccccn1)C1CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H23N3O/c1-14-6-9-18-16(11-14)12-17(21(25)23-18)13-24(2)20(15-7-8-15)19-5-3-4-10-22-19/h3-6,9-12,15,20H,7-8,13H2,1-2H3,(H,23,25)
• InChIKey: ZBGJALMCZSWOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[cyclopropyl(pyridin-2-yl)methyl](methyl)amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-{[[cyclopropyl(pyridin-2-yl)methyl](methyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3856088
• LogD (pH = 7.4): 3.0743442
• Log P: 3.5148957
• 摩尔折射率: 101.7998 cm^3
• 极化性: 38.472153 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: 3.16
• LOG S: -3.03
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5