5-(1-methylpyrrolidin-3-yl)-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole

• ChemBase编号: 366339
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(noc1C1CN(CC1)C)C1(c2ccccc2)CCC1
• Canonical SMILES: CN1CCC(C1)c1onc(n1)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-20-11-8-13(12-20)15-18-16(19-21-15)17(9-5-10-17)14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3
• InChIKey: MJZGTWQPUUIFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methylpyrrolidin-3-yl)-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-methylpyrrolidin-3-yl)-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole
• 别名: 5-(1-methyl-3-pyrrolidinyl)-3-(1-phenylcyclobutyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7919974
• LogD (pH = 7.4): 2.5832965
• Log P: 3.5460234
• 摩尔折射率: 93.8011 cm^3
• 极化性: 31.507256 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.25
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3