5-tert-butyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 748418
• 分子式: C12H19N5OS2
• 平均质量: 313.44216
• 单一同位素质量: 313.10310225
• SMILES: o1c(nnc1NCCCSc1sc(nn1)C)C(C)(C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H19N5OS2/c1-8-14-17-11(20-8)19-7-5-6-13-10-16-15-9(18-10)12(2,3)4/h5-7H2,1-4H3,(H,13,16)
• InChIKey: ADCRIAVNSAEWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.0591955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0027878
• LogD (pH = 7.4): 2.0027864
• Log P: 2.0027955
• 摩尔折射率: 85.8015 cm^3
• 极化性: 30.822685 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.52
• LOG S: -3.22
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7