1-[(2-chlorophenyl)methyl]-3-{[(2,3-dihydroxypropyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 585263
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCC(O)CO)Cc1c(Cl)cccc1
• Canonical SMILES: OCC(CNCc1cc2ccc(cc2n(c1=O)Cc1ccccc1Cl)OC)O
• InChI: InChI=1S/C21H23ClN2O4/c1-28-18-7-6-14-8-16(10-23-11-17(26)13-25)21(27)24(20(14)9-18)12-15-4-2-3-5-19(15)22/h2-9,17,23,25-26H,10-13H2,1H3
• InChIKey: MADLJUGUJXBWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-{[(2,3-dihydroxypropyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-{[(2,3-dihydroxypropyl)amino]methyl}-7-methoxyquinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-7-methoxy-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.004166
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.80745995
• LogD (pH = 7.4): 0.9243669
• Log P: 1.7520959
• 摩尔折射率: 109.0944 cm^3
• 极化性: 42.112476 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.35
• LOG S: -2.67
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7