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

• ChemBase编号: 677894
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1nc(no1)C1CC1)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N3O2/c1-3-11(2)15(17-19-16(20-23-17)12-8-9-12)21-10-13-6-4-5-7-14(13)18(21)22/h4-7,11-12,15H,3,8-10H2,1-2H3
• InChIKey: QRRFDJUFHASVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-3H-isoindol-1-one
• 别名: 2-[1-(3-cyclopropyl-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): 3.738339
• LogD (pH = 7.4): 3.7383392
• Log P: 3.7383392
• 摩尔折射率: 88.1542 cm^3
• 极化性: 32.904995 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: 2.52
• LOG S: -3.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5