2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide

• ChemBase编号: 440611
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c2c(oc1)cc(cc2C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-14-8-15(2)22-16(13-27-19(22)9-14)10-20(25)23-17-11-21(26)24(12-17)18-6-4-3-5-7-18/h3-9,13,17H,10-12H2,1-2H3,(H,23,25)
• InChIKey: AQICWXQTPYMGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.280832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1153
• LogD (pH = 7.4): 3.1153
• Log P: 3.1153
• 摩尔折射率: 102.8864 cm^3
• 极化性: 40.549824 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4