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

• ChemBase编号: 541120
• 分子式: C12H18N6O2S
• 平均质量: 310.37532
• 单一同位素质量: 310.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C12H18N6O2S/c1-8(2)6-9-7-10(20-15-9)11(19)13-4-5-21-12-14-16-17-18(12)3/h7-8H,4-6H2,1-3H3,(H,13,19)
• InChIKey: AASLMXZAPAMLHZ-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}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.452166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1295698
• LogD (pH = 7.4): 1.1295369
• Log P: 1.129571
• 摩尔折射率: 93.7216 cm^3
• 极化性: 29.750135 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.09
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7