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

• ChemBase编号: 402842
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C29H39N3O4/c1-36-19-18-31-20-24(26(33)25(21-31)28(35)32-16-10-3-2-4-11-17-32)27(34)30-22-29(14-8-9-15-29)23-12-6-5-7-13-23/h5-7,12-13,20-21H,2-4,8-11,14-19,22H2,1H3,(H,30,34)
• InChIKey: VLWNCWCUYSKZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.37405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.762475
• LogD (pH = 7.4): 3.7624762
• Log P: 3.7624762
• 摩尔折射率: 141.4188 cm^3
• 极化性: 54.333767 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: 2.77
• LOG S: -5.21
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7