N3-[(4-chlorophenyl)(phenyl)methyl]-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 563922
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C26H28ClN3O3/c1-4-28-25(32)21-15-30(14-17(2)3)16-22(24(21)31)26(33)29-23(18-8-6-5-7-9-18)19-10-12-20(27)13-11-19/h5-13,15-17,23H,4,14H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: MXQCDEZUQBFJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-chlorophenyl)(phenyl)methyl]-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(4-chlorophenyl)(phenyl)methyl]-N5-ethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-N'-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.409039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3786216
• LogD (pH = 7.4): 4.3786182
• Log P: 4.3786216
• 摩尔折射率: 130.6905 cm^3
• 极化性: 49.975025 Å^3
• 极化表面积: 78.51 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: 3.34
• LOG S: -7.82
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6