3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 633140
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H18N4O3/c1-23(10-12-3-5-17-18(7-12)22-26-21-17)11-14-8-13-9-15(25-2)4-6-16(13)20-19(14)24/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: PRYUTEUDORWRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15263331
• LogD (pH = 7.4): 1.6139882
• Log P: 2.3374927
• 摩尔折射率: 100.2904 cm^3
• 极化性: 37.95049 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5