6-ethyl-N-[(4-hydroxyphenyl)methyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 332993
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2ccc(cc2)O)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N(Cc1ccc(cc1)O)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c1-2-18-10-17(11-20(26)23-18)21(27)24(14-16-4-3-9-22-12-16)13-15-5-7-19(25)8-6-15/h3-12,25H,2,13-14H2,1H3,(H,23,26)
• InChIKey: WEAQZLSYMRFQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(4-hydroxyphenyl)methyl]-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-hydroxyphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-(4-hydroxybenzyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.473674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6723312
• LogD (pH = 7.4): 1.7400035
• Log P: 1.7446289
• 摩尔折射率: 105.0524 cm^3
• 极化性: 39.24258 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.75
• LOG S: -0.61
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6