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

• ChemBase编号: 332827
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1ccc(cc1)Cl)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)Cl)NC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C(C)C
• InChI: InChI=1S/C23H30ClN3O3/c1-14(2)11-26(6)23(30)20-13-27(15(3)4)12-19(21(20)28)22(29)25-16(5)17-7-9-18(24)10-8-17/h7-10,12-16H,11H2,1-6H3,(H,25,29)
• InChIKey: BGKBJYRNBQHGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.651207
• LogD (pH = 7.4): 3.6512074
• Log P: 3.6512077
• 摩尔折射率: 120.142 cm^3
• 极化性: 45.919563 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.31
• LOG S: -6.39
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5