1-benzyl-N-ethyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 835422
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-27(33)24-19-30(18-21-10-5-3-6-11-21)20-25(26(24)32)28(34)31-16-9-14-23(15-17-31)22-12-7-4-8-13-22/h3-8,10-13,19-20,23H,2,9,14-18H2,1H3,(H,29,33)
• InChIKey: FTLPOIFHULTKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-4-oxo-5-(4-phenylazepane-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-benzyl-N-ethyl-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.353542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6854668
• LogD (pH = 7.4): 3.6854677
• Log P: 3.6854677
• 摩尔折射率: 134.142 cm^3
• 极化性: 51.07155 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.11
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5