1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 402831
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1n[nH]c(n1)CC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1[nH]nnn1)Cc1ccccc1
• InChI: InChI=1S/C15H20N6O2/c22-13-10-20(9-12-4-2-1-3-5-12)6-7-21(11-13)15(23)8-14-16-18-19-17-14/h1-5,13,22H,6-11H2,(H,16,17,18,19)
• InChIKey: OUEMHDWTMWBELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 1-benzyl-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.1276083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.187109
• LogD (pH = 7.4): -2.012972
• Log P: -2.167888
• 摩尔折射率: 87.3442 cm^3
• 极化性: 32.38106 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.46
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4