N-(2H-1,3-benzodioxol-5-ylmethyl)-6-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 582178
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: N(C(=O)c1nc(O)ccc1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Oc1cccc(n1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C20H17N3O4/c24-19-5-1-4-16(22-19)20(25)23(12-15-3-2-8-21-10-15)11-14-6-7-17-18(9-14)27-13-26-17/h1-10H,11-13H2,(H,22,24)
• InChIKey: KRIGFNYIWWJGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-hydroxy-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.698745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5125623
• LogD (pH = 7.4): 2.5835907
• Log P: 2.5848157
• 摩尔折射率: 97.5305 cm^3
• 极化性: 37.32901 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: -3.21
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5