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

• ChemBase编号: 678517
• 分子式: C18H18ClN3O
• 平均质量: 327.80802
• 单一同位素质量: 327.11383989
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1cccnc1Cl
• InChI: InChI=1S/C18H18ClN3O/c1-12-5-6-16-14(8-12)9-15(18(23)21-16)11-22(2)10-13-4-3-7-20-17(13)19/h3-9H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NYBGWUQUYCWZAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0089967
• LogD (pH = 7.4): 3.180321
• Log P: 3.2651122
• 摩尔折射率: 96.5008 cm^3
• 极化性: 35.58795 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.12
• LOG S: -4.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4