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

• ChemBase编号: 789727
• 分子式: C32H33N3O6
• 平均质量: 555.62092
• 单一同位素质量: 555.23693579
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C32H33N3O6/c1-39-24-7-4-6-22(20-24)14-15-35-31(37)25-8-5-9-26(30(25)32(35)38)33-16-18-34(19-17-33)29(36)13-11-23-10-12-27(40-2)28(21-23)41-3/h4-13,20-21H,14-19H2,1-3H3/b13-11+
• InChIKey: AESKRJOICQMMTC-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-1-piperazinyl}-2-[2-(3-methoxyphenyl)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): 3.9987078
• LogD (pH = 7.4): 3.9987094
• Log P: 3.9987094
• 摩尔折射率: 158.1348 cm^3
• 极化性: 58.906414 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.58
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6