1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 693559
• 分子式: C13H21N7O2
• 平均质量: 307.35154
• 单一同位素质量: 307.17567295
• SMILES: n1n[nH]c(n1)CCN1CC(CN(Cc2nc(oc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1coc(n1)C)CCc1nnn[nH]1
• InChI: InChI=1S/C13H21N7O2/c1-10-14-11(9-22-10)6-20-5-4-19(7-12(21)8-20)3-2-13-15-17-18-16-13/h9,12,21H,2-8H2,1H3,(H,15,16,17,18)
• InChIKey: XJSGSBIYUDXSPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6895046
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4755218
• LogD (pH = 7.4): -3.3379643
• Log P: -3.432022
• 摩尔折射率: 82.1408 cm^3
• 极化性: 30.416193 Å^3
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.99
• LOG S: -0.04
• 极化表面积: 107.2 Å^2
• 可自由旋转的化学键: 5