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

• ChemBase编号: 823750
• 分子式: C12H22N6OS
• 平均质量: 298.40768
• 单一同位素质量: 298.15758035
• SMILES: c1(n(nnn1)C)SCCNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C12H22N6OS/c1-17-12(14-15-16-17)20-9-6-13-11(19)10-18-7-4-2-3-5-8-18/h2-10H2,1H3,(H,13,19)
• InChIKey: VHBOTTSGPSUKND-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}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: 2-azepan-1-yl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.162134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6277359
• LogD (pH = 7.4): 0.09429787
• Log P: 0.6137895
• 摩尔折射率: 93.5356 cm^3
• 极化性: 30.69361 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6