5-tert-butyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 778155
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: o1c(nnc1NCCN1CC(c2c(C)cccc2)CC1)C(C)(C)C
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C19H28N4O/c1-14-7-5-6-8-16(14)15-9-11-23(13-15)12-10-20-18-22-21-17(24-18)19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H,20,22)
• InChIKey: VXJKKZLGRCCBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.471033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.508804
• LogD (pH = 7.4): 2.233866
• Log P: 3.470955
• 摩尔折射率: 99.9617 cm^3
• 极化性: 36.987637 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.67
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6