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

• ChemBase编号: 331151
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(c1nnc(o1)C(C)(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C17H22N4O/c1-11-12-8-6-7-9-13(12)18-14(11)10-21(5)16-20-19-15(22-16)17(2,3)4/h6-9,18H,10H2,1-5H3
• InChIKey: OSKSONMKAOHWLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.75593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9262378
• LogD (pH = 7.4): 3.9262383
• Log P: 3.9262383
• 摩尔折射率: 89.6464 cm^3
• 极化性: 34.10533 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.94
• LOG S: -4.5
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4