2-(azepan-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxoacetamide

• ChemBase编号: 462319
• 分子式: C12H20N6O2S
• 平均质量: 312.3912
• 单一同位素质量: 312.13684491
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(C(=O)NCCSc1nnnn1C)N1CCCCCC1
• InChI: InChI=1S/C12H20N6O2S/c1-17-12(14-15-16-17)21-9-6-13-10(19)11(20)18-7-4-2-3-5-8-18/h2-9H2,1H3,(H,13,19)
• InChIKey: LFTHCNXHMKGZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.605653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32229462
• LogD (pH = 7.4): 0.32229227
• Log P: 0.32229468
• 摩尔折射率: 93.5171 cm^3
• 极化性: 30.446535 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.08
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5