N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-N3-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 698998
• 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)CCCc1ccccc1)C(=O)NC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(Cc1ccsc1)C
• InChI: InChI=1S/C23H25N3O3S/c1-24-22(28)19-14-26(11-6-9-17-7-4-3-5-8-17)15-20(21(19)27)23(29)25(2)13-18-10-12-30-16-18/h3-5,7-8,10,12,14-16H,6,9,11,13H2,1-2H3,(H,24,28)
• InChIKey: MXQZJACQEXEXPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8510466
• LogD (pH = 7.4): 2.8510468
• Log P: 2.8510468
• 摩尔折射率: 119.0812 cm^3
• 极化性: 44.857624 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: 1.33
• LOG S: -5.95
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8