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

• ChemBase编号: 419452
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H37N3O4/c1-35-18-17-30-19-23(25(32)24(20-30)27(34)31-15-9-2-3-10-16-31)26(33)29-21-28(13-7-8-14-28)22-11-5-4-6-12-22/h4-6,11-12,19-20H,2-3,7-10,13-18,21H2,1H3,(H,29,33)
• InChIKey: IQINFHFYZBCHRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3179064
• LogD (pH = 7.4): 3.3179073
• Log P: 3.3179073
• 摩尔折射率: 136.8178 cm^3
• 极化性: 52.493446 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -6.21
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7