N-[(4-chlorophenyl)(phenyl)methyl]-2-oxo-6-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 610345
• 分子式: C24H24ClN3O2
• 平均质量: 421.91926
• 单一同位素质量: 421.1557047
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCC1)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1ccc([nH]c1=O)CN1CCCC1
• InChI: InChI=1S/C24H24ClN3O2/c25-19-10-8-18(9-11-19)22(17-6-2-1-3-7-17)27-24(30)21-13-12-20(26-23(21)29)16-28-14-4-5-15-28/h1-3,6-13,22H,4-5,14-16H2,(H,26,29)(H,27,30)
• InChIKey: HBJJMOUNVARQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-2-oxo-6-(pyrrolidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-2-oxo-6-(pyrrolidin-1-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-2-oxo-6-(1-pyrrolidinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.848009
• LogD (pH = 7.4): 2.6182992
• Log P: 3.4033031
• 摩尔折射率: 121.1693 cm^3
• 极化性: 45.87738 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.173867

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -5.73
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6