3-(5,6-dimethyl-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase编号: 311522
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: N1(Cc2c(C1)cc(c(c2)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)N1Cc2c(C1)cc(c(c2)C)C
• InChI: InChI=1S/C17H17NO2/c1-11-6-14-9-18(10-15(14)7-12(11)2)16-5-3-4-13(8-16)17(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: FAGPZTWSFDKCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,6-dimethyl-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC传统名: 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzoic acid
• 别名: 3-(5,6-dimethyl-1,3-dihydro-2H-isoindol-2-yl)benzoic acid

登记号

• CAS号: 884497-56-7
• MDL号: MFCD04482158

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4238377
• LogD (pH = 7.4): 1.6472028
• Log P: 4.241416
• 摩尔折射率: 80.9924 cm^3
• 极化性: 29.859783 Å^3
• 极化表面积: 40.54 Å^2