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

• ChemBase编号: 516113
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C28H31N3O4/c32-26-22(27(33)29-16-19-8-3-1-4-9-19)17-31(21-13-14-21)18-23(26)28(34)30-25(24-12-7-15-35-24)20-10-5-2-6-11-20/h2,5-7,10-12,15,17-19,21,25H,1,3-4,8-9,13-14,16H2,(H,29,33)(H,30,34)
• InChIKey: URVPDLSYPUARPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.080971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.81356
• LogD (pH = 7.4): 3.8135524
• Log P: 3.8135605
• 摩尔折射率: 132.74 cm^3
• 极化性: 50.89075 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: 2.82
• LOG S: -7.47
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8