butyl 2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

• ChemBase编号: 705281
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1c(onc1C(C)C)C1N(C(=O)OCCCC)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C14H23N3O3/c1-4-5-9-19-14(18)17-8-6-7-11(17)13-15-12(10(2)3)16-20-13/h10-11H,4-9H2,1-3H3
• InChIKey: QARPTYMUVGOOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
• IUPAC传统名: butyl 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• 别名: butyl 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3230338
• LogD (pH = 7.4): 3.3230338
• Log P: 3.3230338
• 摩尔折射率: 75.4243 cm^3
• 极化性: 28.684893 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.84
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6