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

• ChemBase编号: 393254
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1)C
• InChI: InChI=1S/C25H28ClN3O2/c1-3-4-16-29(2)17-21-14-15-22(24(30)27-21)25(31)28-23(18-8-6-5-7-9-18)19-10-12-20(26)13-11-19/h5-15,23H,3-4,16-17H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: QCPFRLVNDFPIRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.183153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5345355
• LogD (pH = 7.4): 3.298601
• Log P: 4.195935
• 摩尔折射率: 127.5019 cm^3
• 极化性: 48.449005 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7