3-[(3-hydroxyazetidin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 670746
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(C1)O
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CC(C1)O)c(=O)[nH]2
• InChI: InChI=1S/C16H20N2O5/c1-21-13-5-12-11(14(22-2)15(13)23-3)4-9(16(20)17-12)6-18-7-10(19)8-18/h4-5,10,19H,6-8H2,1-3H3,(H,17,20)
• InChIKey: BRHKYTNHXJYQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-hydroxyazetidin-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-[(3-hydroxyazetidin-1-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.350734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42021093
• LogD (pH = 7.4): 0.131364
• Log P: 0.14579453
• 摩尔折射率: 86.5209 cm^3
• 极化性: 32.539364 Å^3
• 极化表面积: 80.26 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: 2
• Log P: 1.17
• LOG S: -2.54
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 5