1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 741403
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCC1=CCCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCC1=CCCCC1)C
• InChI: InChI=1S/C25H31N3O3/c1-18(2)27-25(31)22-17-28(15-20-11-7-4-8-12-20)16-21(23(22)29)24(30)26-14-13-19-9-5-3-6-10-19/h4,7-9,11-12,16-18H,3,5-6,10,13-15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: SAQYVALVXSNADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-[2-(1-cyclohexen-1-yl)ethyl]-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.985848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2379272
• LogD (pH = 7.4): 3.2379274
• Log P: 3.2379274
• 摩尔折射率: 123.5505 cm^3
• 极化性: 46.758957 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: 2.43
• LOG S: -7.36
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7