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

• ChemBase编号: 864326
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H18N4O3/c20-14-10-18(8-9-22-11-14)15(21)17-12-2-4-13(5-3-12)19-7-1-6-16-19/h1-7,14,20H,8-11H2,(H,17,21)
• InChIKey: BATIRCFBQBPPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5616887
• LogD (pH = 7.4): 0.56174505
• Log P: 0.5617459
• 摩尔折射率: 82.7898 cm^3
• 极化性: 31.387316 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: -0.39
• LOG S: -2.38
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2