2-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 382203
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C1(=O)N(Cc2c1cccc2)CCc1nc(no1)CC1CC1
• Canonical SMILES: O=C1N(CCc2onc(n2)CC2CC2)Cc2c1cccc2
• InChI: InChI=1S/C16H17N3O2/c20-16-13-4-2-1-3-12(13)10-19(16)8-7-15-17-14(18-21-15)9-11-5-6-11/h1-4,11H,5-10H2
• InChIKey: ZKEQQQXVVMSXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3H-isoindol-1-one
• 别名: 2-{2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.29702
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3017833
• LogD (pH = 7.4): 2.3017833
• Log P: 2.3017833
• 摩尔折射率: 79.3382 cm^3
• 极化性: 29.234362 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5