N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 405689
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H19ClN2O4/c1-11-8-13(5-6-15(11)18)24-10-12(21)9-19-16(22)14-4-3-7-20(2)17(14)23/h3-8,12,21H,9-10H2,1-2H3,(H,19,22)
• InChIKey: ZUHLRMXJERESLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.876867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.375695
• LogD (pH = 7.4): 1.3756951
• Log P: 1.3756952
• 摩尔折射率: 92.0959 cm^3
• 极化性: 34.930046 Å^3
• 极化表面积: 78.87 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: 1.14
• LOG S: -2.73
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6