N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 620362
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: o1c(nnc1CC)NCc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCc1nnc(o1)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H21N3O/c1-5-13-17-18-14(19-13)16-10-11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)
• InChIKey: NJUZGYCKODHQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• 别名: N-(4-tert-butylbenzyl)-5-ethyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.809177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2048411
• LogD (pH = 7.4): 3.2046828
• Log P: 3.2048435
• 摩尔折射率: 78.9968 cm^3
• 极化性: 28.895723 Å^3
• 极化表面积: 50.95 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.11
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5