2-hydroxy-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: 524117
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CN(C(=O)CO)CC1)O
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)O)c1nnnn1c1ccccc1
• InChI: InChI=1S/C14H18N6O3/c21-10-13(23)18-6-7-19(9-12(22)8-18)14-15-16-17-20(14)11-4-2-1-3-5-11/h1-5,12,21-22H,6-10H2
• InChIKey: VFLOGULEBWILLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-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-hydroxy-1-[6-hydroxy-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-glycoloyl-4-(1-phenyl-1H-tetrazol-5-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.573877
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5706053
• LogD (pH = 7.4): -0.57060534
• Log P: -0.57060504
• 摩尔折射率: 84.8808 cm^3
• 极化性: 31.477942 Å^3
• 极化表面积: 107.61 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: 6
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.75
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3