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

• ChemBase编号: 607628
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cc2cc(OC)c(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C18H24N2O4/c1-20(10-18(11-21)4-5-18)9-13-6-12-7-15(23-2)16(24-3)8-14(12)19-17(13)22/h6-8,21H,4-5,9-11H2,1-3H3,(H,19,22)
• InChIKey: JUOZWCWOKJXHEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9022596
• LogD (pH = 7.4): -0.15315697
• Log P: 0.98313266
• 摩尔折射率: 94.179 cm^3
• 极化性: 35.50448 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.83
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 7