N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 578746
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1(c(=O)cccc1)CC(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)Cn1ccccc1=O)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C17H20N2O4/c1-2-18(11-15(21)13-6-5-7-14(20)10-13)17(23)12-19-9-4-3-8-16(19)22/h3-10,15,20-21H,2,11-12H2,1H3
• InChIKey: FBNISJFOQIHCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.361599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5062522
• LogD (pH = 7.4): 0.501621
• Log P: 0.5063116
• 摩尔折射率: 87.9468 cm^3
• 极化性: 33.028534 Å^3
• 极化表面积: 81.08 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: 0.33
• LOG S: -2.52
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 6