2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 345514
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCn1ccnc1C
• InChI: InChI=1S/C16H26N8O/c1-14-17-6-10-23(14)11-7-18-16(25)13-24-15(19-20-21-24)12-22-8-4-2-3-5-9-22/h6,10H,2-5,7-9,11-13H2,1H3,(H,18,25)
• InChIKey: RWLOQGFBQFYECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.075945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6381397
• LogD (pH = 7.4): -0.7314944
• Log P: -0.41308188
• 摩尔折射率: 107.332 cm^3
• 极化性: 35.869408 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.82
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7