N-(1-ethyl-5-oxopyrrolidin-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 762438
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N2O3/c1-4-19-9-12(8-15(19)20)18-17(21)16-11(3)13-6-5-10(2)7-14(13)22-16/h5-7,12H,4,8-9H2,1-3H3,(H,18,21)
• InChIKey: OTEZIVGCHWMKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.167604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.753985
• LogD (pH = 7.4): 1.7539852
• Log P: 1.7539852
• 摩尔折射率: 83.6835 cm^3
• 极化性: 32.60117 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.43
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3