5-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 429088
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C15H21N3OS/c1-15(2,3)13-16-17-14(19-13)18(4)10-11-7-6-8-12(9-11)20-5/h6-9H,10H2,1-5H3
• InChIKey: SZKBAECVSACPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-methyl-N-[3-(methylthio)benzyl]-1,3,4-oxadiazol-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 4.0222707
• LogD (pH = 7.4): 4.0222707
• Log P: 4.0222707
• 摩尔折射率: 86.4001 cm^3
• 极化性: 32.016876 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0