2-(4-acetylphenoxy)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 511413
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H22N2O4/c1-14-5-3-6-19(24)21(14)12-4-11-20-18(23)13-25-17-9-7-16(8-10-17)15(2)22/h3,5-10H,4,11-13H2,1-2H3,(H,20,23)
• InChIKey: QLHQSLRHLIGLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(4-acetylphenoxy)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.938169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5989843
• LogD (pH = 7.4): 0.5989843
• Log P: 0.5989843
• 摩尔折射率: 97.385 cm^3
• 极化性: 36.21306 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 8