5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 825752
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2(CCCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C30H41N3O3/c1-23(2)19-32-20-25(27(34)26(21-32)29(36)33-17-11-3-4-12-18-33)28(35)31-22-30(15-9-6-10-16-30)24-13-7-5-8-14-24/h5,7-8,13-14,20-21,23H,3-4,6,9-12,15-19,22H2,1-2H3,(H,31,35)
• InChIKey: ORKHXSKSCJVKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(1-phenylcyclohexyl)methyl]pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[(1-phenylcyclohexyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.539461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.053754
• LogD (pH = 7.4): 5.053755
• Log P: 5.053755
• 摩尔折射率: 144.1195 cm^3
• 极化性: 55.48231 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -7.34
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6