1-(dimethyl-1,2-oxazol-4-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 497909
• 分子式: C10H15N7O2S
• 平均质量: 297.3368
• 单一同位素质量: 297.10079376
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c(onc1C)C
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCSc1nnnn1C
• InChI: InChI=1S/C10H15N7O2S/c1-6-8(7(2)19-14-6)12-9(18)11-4-5-20-10-13-15-16-17(10)3/h4-5H2,1-3H3,(H2,11,12,18)
• InChIKey: AKMCKUYIBLAEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazol-4-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-yl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 10.797564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.030516041
• LogD (pH = 7.4): 0.030366741
• Log P: 0.030532088
• 摩尔折射率: 89.6786 cm^3
• 极化性: 27.386005 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.88
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5