butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 473413
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)OCCCC)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-2-3-12-22-17(21)20-11-7-10-14(20)16-18-15(19-23-16)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3
• InChIKey: SCKGWQVGTLLQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• 别名: butyl 2-(3-phenyl-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): 3.980742
• LogD (pH = 7.4): 3.980742
• Log P: 3.980742
• 摩尔折射率: 97.0096 cm^3
• 极化性: 33.468346 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: 3.49
• LOG S: -4.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6