N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 451535
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc2cc(oc2cc1)C)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H20N2O4/c1-11-7-13-8-12(3-4-15(13)23-11)17(21)18-14-9-16(20)19(10-14)5-6-22-2/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: GCFGPGKWABJKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.897924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6029189
• LogD (pH = 7.4): 0.60291904
• Log P: 0.6029191
• 摩尔折射率: 85.1682 cm^3
• 极化性: 33.374706 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.37
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5