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

• ChemBase编号: 741297
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C22H23N3O3S/c1-15(19-9-6-12-29-19)24-22(28)18-14-25(11-10-16-7-4-3-5-8-16)13-17(20(18)26)21(27)23-2/h3-9,12-15H,10-11H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SXVLRFQXVKHFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7318163
• LogD (pH = 7.4): 2.7318163
• Log P: 2.7318165
• 摩尔折射率: 113.7864 cm^3
• 极化性: 43.021397 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: 1.35
• LOG S: -6.52
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7