5-tert-butyl-N-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 379908
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C13H19N3OS/c1-9-6-7-10(18-9)8-16(5)12-15-14-11(17-12)13(2,3)4/h6-7H,8H2,1-5H3
• InChIKey: ABALKFJAYDNKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-methyl-N-[(5-methyl-2-thienyl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9527955
• LogD (pH = 7.4): 3.9527957
• Log P: 3.9527957
• 摩尔折射率: 75.5874 cm^3
• 极化性: 27.572962 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.05
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4