3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 671277
• 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)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H24N2O4/c1-23-16-9-12-8-13(11-20-6-3-4-14(20)5-7-21)18(22)19-15(12)10-17(16)24-2/h8-10,14,21H,3-7,11H2,1-2H3,(H,19,22)
• InChIKey: QBCWVZPUBMWFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.194994
• LogD (pH = 7.4): -0.5494915
• Log P: 0.9407479
• 摩尔折射率: 94.4331 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.07
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 6