N-[(4-ethylphenyl)methyl]-3-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide

• ChemBase编号: 865223
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1ncccc1O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ncccc1O)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H22N2O3/c1-3-14-6-8-15(9-7-14)13-20(11-12-23-2)18(22)17-16(21)5-4-10-19-17/h4-10,21H,3,11-13H2,1-2H3
• InChIKey: XKDUCZOCHIVJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-3-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-3-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide
• 别名: N-(4-ethylbenzyl)-3-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.51721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4172306
• LogD (pH = 7.4): 3.1822786
• Log P: 3.4213386
• 摩尔折射率: 89.6801 cm^3
• 极化性: 34.13127 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: 3.25
• LOG S: -4.27
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7