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

• ChemBase编号: 698439
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCCSc1nnnn1C
• InChI: InChI=1S/C11H19N5O2S/c1-11(5-3-4-7-18-11)9(17)12-6-8-19-10-13-14-15-16(10)2/h3-8H2,1-2H3,(H,12,17)
• InChIKey: YZKXHWXHFPJYBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74832296
• LogD (pH = 7.4): 0.74832296
• Log P: 0.74832296
• 摩尔折射率: 86.4176 cm^3
• 极化性: 28.067287 Å^3
• 极化表面积: 81.93 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: 0.07
• LOG S: -2.65
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5