N3-tert-butyl-N5-[(4-chlorophenyl)(phenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 749580
• 分子式: C27H30ClN3O3
• 平均质量: 479.9984
• 单一同位素质量: 479.19756952
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H30ClN3O3/c1-17(2)31-15-21(24(32)22(16-31)26(34)30-27(3,4)5)25(33)29-23(18-9-7-6-8-10-18)19-11-13-20(28)14-12-19/h6-17,23H,1-5H3,(H,29,33)(H,30,34)
• InChIKey: BAAJBBQLWXFYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6048527
• LogD (pH = 7.4): 4.60485
• Log P: 4.604853
• 摩尔折射率: 135.1707 cm^3
• 极化性: 51.815197 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -8.32
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6