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

• ChemBase编号: 861153
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(oc(nn1)C(C)(C)C)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(c1nnc(o1)C(C)(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-18(2,3)16-19-20-17(23-16)21(4)12-14-10-11-22(13-14)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3
• InChIKey: HYPYPYWHUAIWSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.493588
• LogD (pH = 7.4): 3.6428185
• Log P: 3.6450958
• 摩尔折射率: 95.0964 cm^3
• 极化性: 34.915176 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.59
• LOG S: -5.13
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5