N-(furan-2-ylmethyl)-4-{[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}pyridine-2-carboxamide

• ChemBase编号: 838959
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C(=O)(c1cc(NCC(c2cc(O)ccc2)O)ccn1)NCc1occc1
• Canonical SMILES: Oc1cccc(c1)C(CNc1ccnc(c1)C(=O)NCc1ccco1)O
• InChI: InChI=1S/C19H19N3O4/c23-15-4-1-3-13(9-15)18(24)12-21-14-6-7-20-17(10-14)19(25)22-11-16-5-2-8-26-16/h1-10,18,23-24H,11-12H2,(H,20,21)(H,22,25)
• InChIKey: HBLCBAOOXXEAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-{[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.361639
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1875211
• LogD (pH = 7.4): 1.2580628
• Log P: 1.2638109
• 摩尔折射率: 97.2575 cm^3
• 极化性: 36.227844 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.96
• LOG S: -2.87
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7