5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 525488
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: o1c(nnc1NCC1CN(Cc2c(C)cccc2)CC1)C1CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H24N4O/c1-13-4-2-3-5-16(13)12-22-9-8-14(11-22)10-19-18-21-20-17(23-18)15-6-7-15/h2-5,14-15H,6-12H2,1H3,(H,19,21)
• InChIKey: UCKHHNYWHDDSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.906504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8897696
• LogD (pH = 7.4): 0.67812145
• Log P: 2.336864
• 摩尔折射率: 93.7137 cm^3
• 极化性: 34.493317 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: 1.89
• LOG S: -3.27
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6