N-[(2,5-dimethoxyphenyl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 760923
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)CCCCN1Cc2c(C1=O)cccc2)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-18-10-11-20(28-2)17(13-18)14-23-21(25)9-5-6-12-24-15-16-7-3-4-8-19(16)22(24)26/h3-4,7-8,10-11,13H,5-6,9,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: GIBDBQIAGGNMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• 别名: N-(2,5-dimethoxybenzyl)-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.892351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2965553
• LogD (pH = 7.4): 2.2965555
• Log P: 2.2965555
• 摩尔折射率: 107.8823 cm^3
• 极化性: 41.156097 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9