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

• ChemBase编号: 599170
• 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)NCCc1sccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCCc1cccs1
• InChI: InChI=1S/C22H23N3O3S/c1-23-21(27)18-14-25(12-10-16-6-3-2-4-7-16)15-19(20(18)26)22(28)24-11-9-17-8-5-13-29-17/h2-8,13-15H,9-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: OGWGUIYKVOUJMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.958353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6039023
• LogD (pH = 7.4): 2.6039026
• Log P: 2.6039026
• 摩尔折射率: 114.233 cm^3
• 极化性: 43.021843 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: 1.17
• LOG S: -6.78
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8