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

• ChemBase编号: 429931
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H18ClN3O2/c1-22(10-12-4-3-7-20-17(12)19)11-14-8-13-9-15(24-2)5-6-16(13)21-18(14)23/h3-9H,10-11H2,1-2H3,(H,21,23)
• InChIKey: UWGZEJDRVCRUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3564211
• LogD (pH = 7.4): 2.5126631
• Log P: 2.5940194
• 摩尔折射率: 97.9228 cm^3
• 极化性: 36.34595 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5