2-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 467434
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C23H23N3O5/c1-23(2)14-24(12-20(28)26(23)15-8-10-16(31-3)11-9-15)19(27)13-25-21(29)17-6-4-5-7-18(17)22(25)30/h4-11H,12-14H2,1-3H3
• InChIKey: JEVGARPKNWDCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxopiperazin-1-yl]-2-oxoethyl}isoindole-1,3-dione
• 别名: 2-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxo-1-piperazinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.532058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1797987
• LogD (pH = 7.4): 1.1797987
• Log P: 1.1797987
• 摩尔折射率: 112.9407 cm^3
• 极化性: 42.70113 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.75
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3