N3-methyl-4-oxo-1-(2-phenylethyl)-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 374790
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C23H25N3O3S/c1-16(12-18-9-11-30-15-18)25-23(29)20-14-26(10-8-17-6-4-3-5-7-17)13-19(21(20)27)22(28)24-2/h3-7,9,11,13-16H,8,10,12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: WDLFCPHBNKMGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-[1-(thiophen-3-yl)propan-2-yl]pyridine-3,5-dicarboxamide
• 别名: N-methyl-N'-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.897019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.888038
• LogD (pH = 7.4): 2.8880382
• Log P: 2.8880384
• 摩尔折射率: 118.7573 cm^3
• 极化性: 44.858345 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: 1.47
• LOG S: -6.62
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8