4-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 589564
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(cc(nc1)c1ccc(C(=O)N2CC(O)COCC2)cc1)c1ccccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19-12-23(10-11-27-14-19)21(26)17-8-6-16(7-9-17)20-13-24(15-22-20)18-4-2-1-3-5-18/h1-9,13,15,19,25H,10-12,14H2
• InChIKey: ILWYQMXAVHMDRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9969292
• LogD (pH = 7.4): 2.2147717
• Log P: 2.218643
• 摩尔折射率: 112.6794 cm^3
• 极化性: 40.99394 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3