2-[2-(2-fluorophenyl)ethyl]-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 551330
• 分子式: C30H30FN3O3
• 平均质量: 499.5759032
• 单一同位素质量: 499.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C/C=C/c1c(OC)cccc1)CCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1F
• InChI: InChI=1S/C30H30FN3O3/c1-37-27-14-5-3-9-23(27)10-7-16-32-18-20-33(21-19-32)26-13-6-11-24-28(26)30(36)34(29(24)35)17-15-22-8-2-4-12-25(22)31/h2-14H,15-21H2,1H3/b10-7+
• InChIKey: YBGRMFJISOAJHR-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.706745
• LogD (pH = 7.4): 5.062605
• Log P: 5.2048163
• 摩尔折射率: 145.6686 cm^3
• 极化性: 53.8284 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.76
• LOG S: -6.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7