4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 381917
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: C(=O)(N1CC(O)COCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C13H15N5O3/c19-9-7-18(5-6-21-8-9)13(20)11-4-2-1-3-10(11)12-14-16-17-15-12/h1-4,9,19H,5-8H2,(H,14,15,16,17)
• InChIKey: UTDWPCBKJXCNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 4-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.1331944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4865112
• LogD (pH = 7.4): -1.8995105
• Log P: -0.29703707
• 摩尔折射率: 87.329 cm^3
• 极化性: 28.367495 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.01
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 2