N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide

• ChemBase编号: 711728
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1cc2c(OCO2)cc1)C)O
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H19N3O4/c1-23(11-13-6-8-17-18(10-13)27-12-26-17)19(24)9-7-16-20(25)22-15-5-3-2-4-14(15)21-16/h2-6,8,10H,7,9,11-12H2,1H3,(H,22,25)
• InChIKey: WVBOFACFUVHGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-2-quinoxalinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5343049
• LogD (pH = 7.4): 2.5342212
• Log P: 2.5343196
• 摩尔折射率: 97.2247 cm^3
• 极化性: 39.130894 Å^3
• 极化表面积: 84.78 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: 1
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5