N5-ethyl-N3-methyl-4-oxo-1-(2-phenylethyl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 680345
• 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)NCC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C23H25N3O3S/c1-3-24-22(28)19-15-26(12-11-17-8-5-4-6-9-17)16-20(21(19)27)23(29)25(2)14-18-10-7-13-30-18/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,24,28)
• InChIKey: FTRXLYAPNYXISU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8957253
• LogD (pH = 7.4): 2.8957255
• Log P: 2.8957255
• 摩尔折射率: 119.0129 cm^3
• 极化性: 44.859486 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.9
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7