4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 817253
• 分子式: C27H27N3O5S
• 平均质量: 505.58538
• 单一同位素质量: 505.16714198
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)C(c1sccc1)C
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)C(c2cccs2)C)cc2c1OCO2
• InChI: InChI=1S/C27H27N3O5S/c1-17(23-7-4-12-36-23)30-26(31)19-5-3-6-20(24(19)27(30)32)29-10-8-28(9-11-29)15-18-13-21(33-2)25-22(14-18)34-16-35-25/h3-7,12-14,17H,8-11,15-16H2,1-2H3
• InChIKey: JVUQRBVXFSVZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8169777
• LogD (pH = 7.4): 4.022954
• Log P: 4.116227
• 摩尔折射率: 137.4542 cm^3
• 极化性: 51.817738 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.83
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5