1-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 359454
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(=O)cc(C(=O)NCC(c2ccc(cc2)O)O)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C16H18N2O4/c1-2-18-8-7-12(9-15(18)21)16(22)17-10-14(20)11-3-5-13(19)6-4-11/h3-9,14,19-20H,2,10H2,1H3,(H,17,22)
• InChIKey: PIJNVTPDCZOJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23965959
• LogD (pH = 7.4): 0.23606026
• Log P: 0.2397061
• 摩尔折射率: 82.9647 cm^3
• 极化性: 31.193016 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.53
• LOG S: -1.68
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5