2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 838729
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1nc(no1)C(C)(C)C)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)c1onc(n1)C(C)(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-6-12(2)15(16-20-18(21-24-16)19(3,4)5)22-11-13-9-7-8-10-14(13)17(22)23/h7-10,12,15H,6,11H2,1-5H3
• InChIKey: UHEVAIAAMLCHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-3H-isoindol-1-one
• 别名: 2-[1-(3-tert-butyl-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): 4.7986875
• LogD (pH = 7.4): 4.7986875
• Log P: 4.7986875
• 摩尔折射率: 94.4574 cm^3
• 极化性: 35.46625 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: 3.4
• LOG S: -4.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5