1-{6-hydroxy-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 862155
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O3/c1-12(23)20-6-7-21(10-15(24)9-20)16(25)14-4-2-13(3-5-14)8-22-11-17-18-19-22/h2-5,11,15,24H,6-10H2,1H3
• InChIKey: MZYRZDBSVSRBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1811441
• LogD (pH = 7.4): -1.1811438
• Log P: -1.1811438
• 摩尔折射率: 103.3028 cm^3
• 极化性: 33.673878 Å^3
• 极化表面积: 104.45 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: 1
• Log P: -1.83
• LOG S: -1.46
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3