N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-methylpyridine-3-carboxamide

• ChemBase编号: 618381
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccnc1C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H22N2O3/c1-3-23-16-7-4-6-15(12-16)13-20(10-11-21)18(22)17-8-5-9-19-14(17)2/h4-9,12,21H,3,10-11,13H2,1-2H3
• InChIKey: PNSWOTFACZKNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-methylpyridine-3-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.572953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3740895
• LogD (pH = 7.4): 1.417854
• Log P: 1.4184438
• 摩尔折射率: 89.4811 cm^3
• 极化性: 34.123695 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7