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

• ChemBase编号: 424548
• 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)CCC)c1ccccc1
• Canonical SMILES: CCCc1noc(n1)CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H18N2O3/c1-2-8-17-22-18(26-23-17)13-21(14-9-4-3-5-10-14)19(24)15-11-6-7-12-16(15)20(21)25/h3-7,9-12H,2,8,13H2,1H3
• InChIKey: SICWVJLLZOPWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC传统名: 2-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]indene-1,3-dione
• 别名: 2-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-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): 4.139955
• LogD (pH = 7.4): 4.1399555
• Log P: 4.1399555
• 摩尔折射率: 98.3243 cm^3
• 极化性: 36.80854 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.46
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5