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

• ChemBase编号: 316909
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1c(OC)ccc2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C26H29N3O4/c1-27-25(31)21-15-29(18-9-4-3-5-10-18)16-22(24(21)30)26(32)28-14-20-19-11-7-6-8-17(19)12-13-23(20)33-2/h6-8,11-13,15-16,18H,3-5,9-10,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: FNJBMZBBEKFPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0203016
• LogD (pH = 7.4): 3.0203018
• Log P: 3.0203018
• 摩尔折射率: 127.0377 cm^3
• 极化性: 49.651115 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: 2.42
• LOG S: -7.01
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5