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

• ChemBase编号: 776367
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1nc(no1)CC)C(CC)C
• Canonical SMILES: CCc1noc(n1)C(N1Cc2c(C1=O)cccc2)C(CC)C
• InChI: InChI=1S/C17H21N3O2/c1-4-11(3)15(16-18-14(5-2)19-22-16)20-10-12-8-6-7-9-13(12)17(20)21/h6-9,11,15H,4-5,10H2,1-3H3
• InChIKey: PCBOYUWRMDXMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylbutyl]-3H-isoindol-1-one
• 别名: 2-[1-(3-ethyl-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): 3.6721117
• LogD (pH = 7.4): 3.672112
• Log P: 3.672112
• 摩尔折射率: 85.3819 cm^3
• 极化性: 31.790218 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: 2.61
• LOG S: -3.61
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5