N-[2-(4-chlorophenyl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 512347
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(CNC(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C18H21ClN2O2/c1-11-9-13(3)21(4)18(23)16(11)17(22)20-10-12(2)14-5-7-15(19)8-6-14/h5-9,12H,10H2,1-4H3,(H,20,22)
• InChIKey: PTEDRVXKAYWCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)propyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)propyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6721
• LogD (pH = 7.4): 2.6721003
• Log P: 2.6721003
• 摩尔折射率: 94.4803 cm^3
• 极化性: 35.495564 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4