4-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 374951
• 分子式: C27H28ClN3O4
• 平均质量: 493.98192
• 单一同位素质量: 493.17683407
• SMILES: C1(=O)c2c(C(=O)N1CCCOC)cccc2N1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H28ClN3O4/c1-34-16-4-11-31-26(32)22-7-3-8-23(25(22)27(31)33)30-14-12-29(13-15-30)18-21-9-10-24(35-21)19-5-2-6-20(28)17-19/h2-3,5-10,17H,4,11-16,18H2,1H3
• InChIKey: CSTKJXQNKLIYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperazin-1-yl)-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-(4-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-piperazinyl)-2-(3-methoxypropyl)-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): 1.8350482
• LogD (pH = 7.4): 3.4785252
• Log P: 3.8412378
• 摩尔折射率: 137.4211 cm^3
• 极化性: 52.60573 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.06
• LOG S: -5.4
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7