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

• ChemBase编号: 529968
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1sccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-22-20(26)17-13-24(10-9-15-6-3-2-4-7-15)14-18(19(17)25)21(27)23-12-16-8-5-11-28-16/h2-8,11,13-14H,9-10,12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: DNBJSMWBMZYWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-4-oxo-1-(2-phenylethyl)-N5-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 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: 13.945053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3152413
• LogD (pH = 7.4): 2.3152413
• Log P: 2.3152416
• 摩尔折射率: 109.3676 cm^3
• 极化性: 41.18416 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: 1.04
• LOG S: -6.38
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7