4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 545389
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(C2CN(C(=O)C2)C2CC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CC(CN1C1CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H15N5O2/c22-14-6-10(7-21(14)11-2-3-11)16-19-15(20-23-16)9-1-4-12-13(5-9)18-8-17-12/h1,4-5,8,10-11H,2-3,6-7H2,(H,17,18)
• InChIKey: IYUCTGHKWMGCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one
• 别名: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.507481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1035398
• LogD (pH = 7.4): 1.3535694
• Log P: 1.3583238
• 摩尔折射率: 93.2444 cm^3
• 极化性: 32.678745 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3