1-cyclohexyl-N3-[furan-2-yl(phenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 354186
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C25H27N3O4/c1-26-24(30)19-15-28(18-11-6-3-7-12-18)16-20(23(19)29)25(31)27-22(21-13-8-14-32-21)17-9-4-2-5-10-17/h2,4-5,8-10,13-16,18,22H,3,6-7,11-12H2,1H3,(H,26,30)(H,27,31)
• InChIKey: NOQVJUYSVMODSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.198235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0329828
• LogD (pH = 7.4): 3.032977
• Log P: 3.032983
• 摩尔折射率: 120.798 cm^3
• 极化性: 46.09848 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: 1.85
• LOG S: -6.95
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6