1-cyclopentyl-N,N-diethyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 356195
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC)CC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C28H37N3O3/c1-3-29(4-2)27(33)24-19-31(23-14-8-9-15-23)20-25(26(24)32)28(34)30-17-10-13-22(16-18-30)21-11-6-5-7-12-21/h5-7,11-12,19-20,22-23H,3-4,8-10,13-18H2,1-2H3
• InChIKey: ZMPPBPOUIAKBMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8961792
• LogD (pH = 7.4): 3.8961804
• Log P: 3.8961804
• 摩尔折射率: 135.5879 cm^3
• 极化性: 51.79852 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.64
• LOG S: -6.08
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4