3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 663374
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(noc1CC1NC(=O)c2c1cccc2)C1CCCC1
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1onc(n1)C1CCCC1
• InChI: InChI=1S/C16H17N3O2/c20-16-12-8-4-3-7-11(12)13(17-16)9-14-18-15(19-21-14)10-5-1-2-6-10/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,17,20)
• InChIKey: CTKHFVZSSAELNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydroisoindol-1-one
• 别名: 3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 13.899564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7758768
• LogD (pH = 7.4): 2.7758768
• Log P: 2.7758768
• 摩尔折射率: 78.7386 cm^3
• 极化性: 29.23383 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.87
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3