2-(benzyloxy)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 842061
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1C(C)C)C1N(C(=O)COCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)COCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-13(2)17-19-18(24-20-17)15-9-6-10-21(15)16(22)12-23-11-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3
• InChIKey: HNPRLXLHQLILIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{1-[(benzyloxy)acetyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 19.697023
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.948768
• LogD (pH = 7.4): 2.948768
• Log P: 2.948768
• 摩尔折射率: 90.9931 cm^3
• 极化性: 34.55375 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: 2.39
• LOG S: -3.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6