5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 761264
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1noc(c1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2noc(c2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H32N4O4/c1-3-19(2)31-17-22(25(32)23(18-31)27(34)30-13-9-4-5-10-14-30)26(33)28-16-21-15-24(35-29-21)20-11-7-6-8-12-20/h6-8,11-12,15,17-19H,3-5,9-10,13-14,16H2,1-2H3,(H,28,33)
• InChIKey: ISKDMBDQBNNRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-4-oxo-N-[(5-phenyl-3-isoxazolyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.472827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2169843
• LogD (pH = 7.4): 3.2169855
• Log P: 3.2169857
• 摩尔折射率: 134.3747 cm^3
• 极化性: 52.096146 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.18
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6