2-phenyl-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indene-1,3-dione

• ChemBase编号: 492399
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(Cc1nc(no1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1noc(n1)CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C21H18N2O3/c1-13(2)20-22-17(26-23-20)12-21(14-8-4-3-5-9-14)18(24)15-10-6-7-11-16(15)19(21)25/h3-11,13H,12H2,1-2H3
• InChIKey: GTONJXYSLXLGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-indene-1,3-dione
• IUPAC传统名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenylindene-1,3-dione
• 别名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenyl-1H-indene-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2563777
• LogD (pH = 7.4): 4.2563777
• Log P: 4.2563777
• 摩尔折射率: 98.2978 cm^3
• 极化性: 36.808334 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.34
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4