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

• ChemBase编号: 339642
• 分子式: C14H26N6OS
• 平均质量: 326.46084
• 单一同位素质量: 326.18888048
• SMILES: c1(n(nnn1)C)SCCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCSc1nnnn1C
• InChI: InChI=1S/C14H26N6OS/c1-20-14(17-18-19-20)22-10-9-15-11-13(21)16-12-7-5-3-2-4-6-8-12/h12,15H,2-11H2,1H3,(H,16,21)
• InChIKey: QBWIYHMVCNWXAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.199033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7459898
• LogD (pH = 7.4): 0.98197734
• Log P: 1.6242146
• 摩尔折射率: 101.7141 cm^3
• 极化性: 34.361404 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.51
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7