N-[(2,6-dimethoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 530393
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CNC(=O)CC1NC(=O)c2c1cccc2)OC
• InChI: InChI=1S/C19H20N2O4/c1-24-16-8-5-9-17(25-2)14(16)11-20-18(22)10-15-12-6-3-4-7-13(12)19(23)21-15/h3-9,15H,10-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: GBHLOJMBPIUNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(2,6-dimethoxybenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.180309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3994166
• LogD (pH = 7.4): 1.3994166
• Log P: 1.3994167
• 摩尔折射率: 93.2998 cm^3
• 极化性: 35.642555 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.33
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6