4-(4-benzylpiperazin-1-yl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 533447
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccccc2)CC1)Cc1nonc1C
• Canonical SMILES: O=C1N(Cc2nonc2C)C(=O)c2c1c(ccc2)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5O3/c1-16-19(25-31-24-16)15-28-22(29)18-8-5-9-20(21(18)23(28)30)27-12-10-26(11-13-27)14-17-6-3-2-4-7-17/h2-9H,10-15H2,1H3
• InChIKey: GRAYXNOEOCOOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzylpiperazin-1-yl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-benzylpiperazin-1-yl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]isoindole-1,3-dione
• 别名: 4-(4-benzyl-1-piperazinyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): -0.121894084
• LogD (pH = 7.4): 1.6009797
• Log P: 2.1228962
• 摩尔折射率: 118.3553 cm^3
• 极化性: 43.200626 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.87
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5