N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 466155
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(c(n2cncc2)cc1)Cl
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(c(c1)Cl)n1cncc1
• InChI: InChI=1S/C15H17ClN4O3/c16-13-7-11(1-2-14(13)20-4-3-17-10-20)18-15(22)19-5-6-23-9-12(21)8-19/h1-4,7,10,12,21H,5-6,8-9H2,(H,18,22)
• InChIKey: XQLZYGNRKCHCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-chloro-4-(imidazol-1-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.886669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3702313
• LogD (pH = 7.4): 0.81139296
• Log P: 0.84313655
• 摩尔折射率: 97.1813 cm^3
• 极化性: 33.318092 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.08
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2