2-{2-methyl-1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]butyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 784378
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1nc(no1)C(C)C)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-12(4)15(17-19-16(11(2)3)20-23-17)21-10-13-8-6-7-9-14(13)18(21)22/h6-9,11-12,15H,5,10H2,1-4H3
• InChIKey: SONPWMQDVBHGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2532215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.208773
• LogD (pH = 7.4): 4.2087736
• Log P: 4.2087736
• 摩尔折射率: 89.9564 cm^3
• 极化性: 33.62782 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: 3.01
• LOG S: -4.05
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5