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

• ChemBase编号: 731005
• 分子式: C11H16N6O2S
• 平均质量: 296.34874
• 单一同位素质量: 296.10554478
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1noc(c1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C11H16N6O2S/c1-7(2)9-6-8(14-19-9)10(18)12-4-5-20-11-13-15-16-17(11)3/h6-7H,4-5H2,1-3H3,(H,12,18)
• InChIKey: KEAIXJNTWDMZEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.39249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1189828
• LogD (pH = 7.4): 1.118979
• Log P: 1.1189829
• 摩尔折射率: 89.2494 cm^3
• 极化性: 27.930103 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.7
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6