2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 398864
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccnc1O)Cc1ccccc1OC
• InChI: InChI=1S/C17H20N2O3/c1-3-11-19(12-13-7-4-5-9-15(13)22-2)17(21)14-8-6-10-18-16(14)20/h4-10H,3,11-12H2,1-2H3,(H,18,20)
• InChIKey: QWMJBTHWWAZWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-propylpyridine-3-carboxamide
• 别名: 2-hydroxy-N-(2-methoxybenzyl)-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 10.013957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4405584
• LogD (pH = 7.4): 3.4395497
• Log P: 3.4405901
• 摩尔折射率: 85.4157 cm^3
• 极化性: 32.350334 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6