1-{[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 775357
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(C2(CC2)c2ccccc2)nc(on1)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1onc(n1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c20-14-7-4-10-19(14)11-13-17-15(18-21-13)16(8-9-16)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
• InChIKey: MYJYNKTUPRGKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3603892
• LogD (pH = 7.4): 2.3603892
• Log P: 2.3603892
• 摩尔折射率: 88.8243 cm^3
• 极化性: 29.445028 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.83
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4