N3-cyclohexyl-1-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 451799
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)C
• InChI: InChI=1S/C29H33N3O4/c1-18(19-8-9-21-15-24(36-2)13-10-20(21)14-19)30-28(34)25-16-32(23-11-12-23)17-26(27(25)33)29(35)31-22-6-4-3-5-7-22/h8-10,13-18,22-23H,3-7,11-12H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: OEAQLBPSIQRHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-N'-[1-(6-methoxy-2-naphthyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.01552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9024408
• LogD (pH = 7.4): 3.9024413
• Log P: 3.9024413
• 摩尔折射率: 138.6677 cm^3
• 极化性: 54.447407 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -7.89
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6