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

• ChemBase编号: 748066
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C(C)C
• InChI: InChI=1S/C28H32ClN3O3/c1-18(2)15-31(5)28(35)24-17-32(19(3)4)16-23(26(24)33)27(34)30-25(20-9-7-6-8-10-20)21-11-13-22(29)14-12-21/h6-14,16-19,25H,15H2,1-5H3,(H,30,34)
• InChIKey: ZDPGPRGKRRAXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.486872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0188723
• LogD (pH = 7.4): 5.01887
• Log P: 5.0188727
• 摩尔折射率: 140.006 cm^3
• 极化性: 53.65579 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -7.73
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6