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

• ChemBase编号: 613594
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C17H22N2O3/c1-19(10-17(11-20)5-6-17)9-13-7-12-3-4-14(22-2)8-15(12)18-16(13)21/h3-4,7-8,20H,5-6,9-11H2,1-2H3,(H,18,21)
• InChIKey: DRKUCWNEFQWJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.19163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7584221
• LogD (pH = 7.4): -0.0124662565
• Log P: 1.1408039
• 摩尔折射率: 87.7158 cm^3
• 极化性: 32.97599 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.68
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6