1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}azocane

• ChemBase编号: 549603
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCCCCCC1
• InChI: InChI=1S/C17H23N5O/c1-14-18-19-20-22(14)13-15-7-9-16(10-8-15)17(23)21-11-5-3-2-4-6-12-21/h7-10H,2-6,11-13H2,1H3
• InChIKey: NNVWIBWZPVAHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}azocane
• IUPAC传统名: 1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}azocane
• 别名: 1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2377448
• LogD (pH = 7.4): 2.2377455
• Log P: 2.2377455
• 摩尔折射率: 102.8037 cm^3
• 极化性: 33.50874 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.56
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3