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

• ChemBase编号: 750708
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)NC(c1occc1)C
• Canonical SMILES: CC(n1cc(C(=O)NC2CCCCCC2)c(=O)c(c1)C(=O)NC(c1ccco1)C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)26-13-18(22(28)24-16(3)20-11-8-12-30-20)21(27)19(14-26)23(29)25-17-9-6-4-5-7-10-17/h8,11-17H,4-7,9-10H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: AKPJWSYCUGVWTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.794304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.883269
• LogD (pH = 7.4): 2.883268
• Log P: 2.8832695
• 摩尔折射率: 114.7024 cm^3
• 极化性: 43.88577 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: 2.21
• LOG S: -6.55
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5