2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 426858
• 分子式: C31H33N3O4
• 平均质量: 511.61142
• 单一同位素质量: 511.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/C)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C31H33N3O4/c1-22(18-23-8-5-4-6-9-23)20-32-14-16-33(17-15-32)26-11-7-10-25-29(26)31(36)34(30(25)35)21-24-12-13-27(37-2)28(19-24)38-3/h4-13,18-19H,14-17,20-21H2,1-3H3/b22-18+
• InChIKey: PEGMRLWZGRGRPD-RELWKKBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxybenzyl)-4-{4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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): 2.783419
• LogD (pH = 7.4): 4.4538226
• Log P: 4.8591433
• 摩尔折射率: 151.4424 cm^3
• 极化性: 56.692764 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.12
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6