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

• ChemBase编号: 582020
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H32ClN3O4/c1-33-15-14-28-17-21(24(31)27-11-10-19-8-7-9-20(26)16-19)23(30)22(18-28)25(32)29-12-5-3-2-4-6-13-29/h7-9,16-18H,2-6,10-15H2,1H3,(H,27,31)
• InChIKey: XMCRUXBJOLMWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7071295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1981347
• LogD (pH = 7.4): 3.1981356
• Log P: 3.1981356
• 摩尔折射率: 129.9541 cm^3
• 极化性: 49.58622 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: 1.93
• LOG S: -6.08
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7