6,7-dimethoxy-3-{[methyl(2-methylpropyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 426967
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(CC(C)C)C
• Canonical SMILES: COc1cc2cc(CN(CC(C)C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C17H24N2O3/c1-11(2)9-19(3)10-13-6-12-7-15(21-4)16(22-5)8-14(12)18-17(13)20/h6-8,11H,9-10H2,1-5H3,(H,18,20)
• InChIKey: KCXMATYRXSWQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-{[methyl(2-methylpropyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-3-{[methyl(2-methylpropyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[isobutyl(methyl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.06
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 89.8084 cm^3
• 极化性: 33.7605 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.651336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98282546
• LogD (pH = 7.4): 0.43178803
• Log P: 2.349629