2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 647334
• 分子式: C14H16FN5O3
• 平均质量: 321.3069432
• 单一同位素质量: 321.12371762
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN5O3/c15-11-3-1-10(2-4-11)14-16-18-20(17-14)8-13(22)19-5-6-23-9-12(21)7-19/h1-4,12,21H,5-9H2
• InChIKey: YIEUZVUNSDJMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.078912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6147881
• LogD (pH = 7.4): 0.614788
• Log P: 0.6147881
• 摩尔折射率: 101.5898 cm^3
• 极化性: 30.14915 Å^3

Provided by Chembridge

• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.13