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

• ChemBase编号: 852901
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H21N3O5/c1-14-11-23(12-20(27)25(14)15-6-5-7-16(10-15)30-2)19(26)13-24-21(28)17-8-3-4-9-18(17)22(24)29/h3-10,14H,11-13H2,1-2H3
• InChIKey: SKXWKHWFCKNARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.899222
• LogD (pH = 7.4): 0.899222
• Log P: 0.899222
• 摩尔折射率: 108.3025 cm^3
• 极化性: 40.869633 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: 3.94
• LOG S: -2.57
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3