6-methoxy-3-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 849286
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-13-17-9-8-16(26-2)11-18(17)27-20(13)21(25)22-14-10-19(24)23(12-14)15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3,(H,22,25)
• InChIKey: IJAUWTPXHOJPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.192429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.384043
• LogD (pH = 7.4): 2.384043
• Log P: 2.384043
• 摩尔折射率: 100.1345 cm^3
• 极化性: 39.25358 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.44
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4