4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 612444
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H17N3O3/c19-13-9-18(7-8-21-10-13)15(20)12-3-1-11(2-4-12)14-5-6-16-17-14/h1-6,13,19H,7-10H2,(H,16,17)
• InChIKey: NMCASZKBBXUPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 4-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.996109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.759514
• LogD (pH = 7.4): 0.75966054
• Log P: 0.7596625
• 摩尔折射率: 78.4184 cm^3
• 极化性: 30.70735 Å^3
• 极化表面积: 78.45 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: -0.86
• LOG S: -1.87
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2