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

• ChemBase编号: 569000
• 分子式: C28H31N3O6
• 平均质量: 505.56224
• 单一同位素质量: 505.22128573
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC1)CC1OCCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CC2CCCO2)ccc1OC
• InChI: InChI=1S/C28H31N3O6/c1-35-23-10-8-19(17-24(23)36-2)9-11-25(32)30-14-12-29(13-15-30)22-7-3-6-21-26(22)28(34)31(27(21)33)18-20-5-4-16-37-20/h3,6-11,17,20H,4-5,12-16,18H2,1-2H3/b11-9+
• InChIKey: HEVBLTFWMBMVGF-PKNBQFBNSA-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-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): 2.5618339
• LogD (pH = 7.4): 2.5618353
• Log P: 2.5618353
• 摩尔折射率: 140.5587 cm^3
• 极化性: 52.313023 Å^3
• 极化表面积: 88.62 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.28
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 5