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

• ChemBase编号: 328291
• 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)CC(C)C)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-13(4)17(18-20-16(21-24-18)10-12(2)3)22-11-14-8-6-7-9-15(14)19(22)23/h6-9,12-13,17H,5,10-11H2,1-4H3
• InChIKey: ZIZLUPLFYZUORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]butyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{2-methyl-1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]butyl}-3H-isoindol-1-one
• 别名: 2-[1-(3-isobutyl-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): 4.400282
• LogD (pH = 7.4): 4.400282
• Log P: 4.400282
• 摩尔折射率: 94.5315 cm^3
• 极化性: 35.466663 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.61
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6