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

• ChemBase编号: 556975
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCC1=CCCCC1)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H31N3O4/c1-16(2)27-14-19(23(29)25-12-11-18-8-5-4-6-9-18)22(28)20(15-27)24(30)26-17(3)21-10-7-13-31-21/h7-8,10,13-17H,4-6,9,11-12H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: UKXDCWPFSYMZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.704793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7147489
• LogD (pH = 7.4): 2.7147472
• Log P: 2.714749
• 摩尔折射率: 120.3602 cm^3
• 极化性: 45.478542 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -7.2
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7