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

• ChemBase编号: 349006
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1cscc1)C)C
• InChI: InChI=1S/C23H25N3O3S/c1-16(2)24-22(28)19-13-26(12-17-7-5-4-6-8-17)14-20(21(19)27)23(29)25(3)11-18-9-10-30-15-18/h4-10,13-16H,11-12H2,1-3H3,(H,24,28)
• InChIKey: CYSMNFCNXKDKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8911996
• LogD (pH = 7.4): 2.8911998
• Log P: 2.8911998
• 摩尔折射率: 118.8926 cm^3
• 极化性: 44.929996 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.26
• LOG S: -5.77
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6