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

• ChemBase编号: 819698
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCCC1)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C24H33N3O4/c1-16(2)27-14-19(23(29)25-17(3)21-12-9-13-31-21)22(28)20(15-27)24(30)26-18-10-7-5-4-6-8-11-18/h9,12-18H,4-8,10-11H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: UUHOQFVZARMRGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.794631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3278377
• LogD (pH = 7.4): 3.3278368
• Log P: 3.3278382
• 摩尔折射率: 119.3034 cm^3
• 极化性: 45.722866 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -6.73
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5