2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 694423
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2occc2)CC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCN(CC2)C(=O)c2ccco2)ccc1OC
• InChI: InChI=1S/C27H27N3O6/c1-34-21-9-8-18(17-23(21)35-2)10-11-30-25(31)19-5-3-6-20(24(19)27(30)33)28-12-14-29(15-13-28)26(32)22-7-4-16-36-22/h3-9,16-17H,10-15H2,1-2H3
• InChIKey: CUMTVYJNUIPFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(2-furoyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7113688
• LogD (pH = 7.4): 2.7113698
• Log P: 2.7113698
• 摩尔折射率: 134.3168 cm^3
• 极化性: 49.581944 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.29
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 5