1-cyclohexyl-N3-(2-methylpropyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 397968
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1
• InChI: InChI=1S/C24H33N3O3S/c1-4-20(21-11-8-12-31-21)26-24(30)19-15-27(17-9-6-5-7-10-17)14-18(22(19)28)23(29)25-13-16(2)3/h8,11-12,14-17,20H,4-7,9-10,13H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: SNJFNQAGGTZOGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2847776
• LogD (pH = 7.4): 4.284778
• Log P: 4.284778
• 摩尔折射率: 123.7012 cm^3
• 极化性: 47.50761 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: 3.27
• LOG S: -7.33
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6