5-(azepane-1-carbonyl)-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 664278
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H32FN3O4/c27-20-8-5-7-19(15-20)10-11-28-25(32)22-17-29(16-21-9-6-14-34-21)18-23(24(22)31)26(33)30-12-3-1-2-4-13-30/h5,7-8,15,17-18,21H,1-4,6,9-14,16H2,(H,28,32)
• InChIKey: XFUAAFGZXCVYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.75978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7577877
• LogD (pH = 7.4): 2.757789
• Log P: 2.757789
• 摩尔折射率: 127.9759 cm^3
• 极化性: 48.506657 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -6.14
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7