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

• ChemBase编号: 652699
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C)C1CCCCC1
• InChI: InChI=1S/C27H31N3O4/c1-17(18-9-10-20-14-22(34-3)12-11-19(20)13-18)29-27(33)24-16-30(21-7-5-4-6-8-21)15-23(25(24)31)26(32)28-2/h9-17,21H,4-8H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: VSNUFSLJWLKZQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4368765
• LogD (pH = 7.4): 3.4368768
• Log P: 3.4368768
• 摩尔折射率: 131.4565 cm^3
• 极化性: 51.492413 Å^3
• 极化表面积: 87.74 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: 2.73
• LOG S: -7.37
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5