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

• ChemBase编号: 862060
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)OCCOC)CCC1
• Canonical SMILES: COCCOC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O4/c1-21-10-11-22-16(20)19-9-5-8-13(19)15-17-14(18-23-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: VZCRWSKOALDUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
• 别名: 2-methoxyethyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5984437
• LogD (pH = 7.4): 2.5984437
• Log P: 2.5984437
• 摩尔折射率: 94.1795 cm^3
• 极化性: 32.349514 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.15
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6