N-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 522349
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: C(=O)(c1ncccc1O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cccnc1C(=O)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N3O4/c24-16-4-2-8-22-19(16)20(25)23(12-15-3-1-7-21-10-15)11-14-5-6-17-18(9-14)27-13-26-17/h1-10,24H,11-13H2
• InChIKey: ZXTLGPGOZYXIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.51703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5629086
• LogD (pH = 7.4): 2.3985782
• Log P: 2.6403582
• 摩尔折射率: 97.217 cm^3
• 极化性: 37.328075 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: 1.9
• LOG S: -2.17
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5