6-{[benzyl(methyl)amino]methyl}-N-[(4-chlorophenyl)(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 855263
• 分子式: C28H26ClN3O2
• 平均质量: 471.97794
• 单一同位素质量: 471.17135477
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1ccc([nH]c1=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C28H26ClN3O2/c1-32(18-20-8-4-2-5-9-20)19-24-16-17-25(27(33)30-24)28(34)31-26(21-10-6-3-7-11-21)22-12-14-23(29)15-13-22/h2-17,26H,18-19H2,1H3,(H,30,33)(H,31,34)
• InChIKey: OHMLYCWPMJRLGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.167075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5913663
• LogD (pH = 7.4): 4.279544
• Log P: 4.7219787
• 摩尔折射率: 138.2409 cm^3
• 极化性: 52.523033 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -6.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8