4-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 351769
• 分子式: C34H35N3O5
• 平均质量: 565.6588
• 单一同位素质量: 565.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(c(c(o3)C)c3ccccc3)cc2OC)CC1)CC1OCCC1
• Canonical SMILES: COc1cc2c(cc1CN1CCN(CC1)c1cccc3c1C(=O)N(C3=O)CC1CCCO1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C34H35N3O5/c1-22-31(23-8-4-3-5-9-23)27-19-29(40-2)24(18-30(27)42-22)20-35-13-15-36(16-14-35)28-12-6-11-26-32(28)34(39)37(33(26)38)21-25-10-7-17-41-25/h3-6,8-9,11-12,18-19,25H,7,10,13-17,20-21H2,1-2H3
• InChIKey: IMOYIUBATRSKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-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): 3.3073401
• LogD (pH = 7.4): 4.703577
• Log P: 4.8635635
• 摩尔折射率: 163.1477 cm^3
• 极化性: 63.647705 Å^3
• 极化表面积: 75.46 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: 5.8
• LOG S: -6.55
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 6