2-[(4-methoxyphenyl)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: 487383
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C30H31N3O3/c1-22(19-23-7-4-3-5-8-23)20-31-15-17-32(18-16-31)27-10-6-9-26-28(27)30(35)33(29(26)34)21-24-11-13-25(36-2)14-12-24/h3-14,19H,15-18,20-21H2,1-2H3/b22-19+
• InChIKey: ASBKHZYGYMUKCA-ZBJSNUHESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-4-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.94109
• LogD (pH = 7.4): 4.6114936
• Log P: 5.016814
• 摩尔折射率: 144.9792 cm^3
• 极化性: 54.18027 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.49
• LOG S: -5.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6