2-ethoxy-1-[6-hydroxy-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 739339
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CN(C(=O)COCC)CC1)O
• Canonical SMILES: CCOCC(=O)N1CCN(CC(C1)O)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H22N6O3/c1-2-25-12-15(24)20-8-9-21(11-14(23)10-20)16-17-18-19-22(16)13-6-4-3-5-7-13/h3-7,14,23H,2,8-12H2,1H3
• InChIKey: VYTHBKNAXRIRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[6-hydroxy-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[6-hydroxy-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(ethoxyacetyl)-4-(1-phenyl-1H-tetrazol-5-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478057
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.42932922
• LogD (pH = 7.4): 0.42932937
• Log P: 0.4293294
• 摩尔折射率: 94.3806 cm^3
• 极化性: 35.208824 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.96
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5