4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 600387
• 分子式: C30H28ClN3O4
• 平均质量: 530.01402
• 单一同位素质量: 529.17683407
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C/C(=C/c2ccccc2)/Cl)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H28ClN3O4/c31-22(17-21-7-2-1-3-8-21)18-32-13-15-33(16-14-32)25-10-6-9-24-28(25)30(36)34(29(24)35)19-23-20-37-26-11-4-5-12-27(26)38-23/h1-12,17,23H,13-16,18-20H2/b22-17-
• InChIKey: PXHQNCGJMIFYMC-XLNRJJMWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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): 4.084175
• LogD (pH = 7.4): 4.7944946
• Log P: 4.818035
• 摩尔折射率: 149.0542 cm^3
• 极化性: 55.96092 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.91
• LOG S: -5.98
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6