N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 719322
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N2CC(O)COCC2)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C16H20N4O4/c1-2-14-18-15(24-19-14)11-3-5-12(6-4-11)17-16(22)20-7-8-23-10-13(21)9-20/h3-6,13,21H,2,7-10H2,1H3,(H,17,22)
• InChIKey: WJNQKLJRPSERSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.675298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6129171
• LogD (pH = 7.4): 1.6129153
• Log P: 1.6129174
• 摩尔折射率: 99.3971 cm^3
• 极化性: 33.346012 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3