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

• ChemBase编号: 793570
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)Cc1cscc1
• InChI: InChI=1S/C23H31N3O3S/c1-16(2)26-13-19(22(28)24-11-17-7-5-4-6-8-17)21(27)20(14-26)23(29)25(3)12-18-9-10-30-15-18/h9-10,13-17H,4-8,11-12H2,1-3H3,(H,24,28)
• InChIKey: XCUBCVCBHSWDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2810097
• LogD (pH = 7.4): 3.2810102
• Log P: 3.2810102
• 摩尔折射率: 120.025 cm^3
• 极化性: 45.66742 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: 2.34
• LOG S: -6.23
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6