5-ethoxy-2-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-benzofuran-3-carboxamide

• ChemBase编号: 451710
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)NCC1CCN(C1)C)c(o2)C
• InChI: InChI=1S/C18H24N2O3/c1-4-22-14-5-6-16-15(9-14)17(12(2)23-16)18(21)19-10-13-7-8-20(3)11-13/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,19,21)
• InChIKey: RYPPJXXBNKVNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-2-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-benzofuran-3-carboxamide
• IUPAC传统名: 5-ethoxy-2-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-benzofuran-3-carboxamide
• 别名: 5-ethoxy-2-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.243408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5024935
• LogD (pH = 7.4): 0.09878725
• Log P: 1.6897786
• 摩尔折射率: 90.805 cm^3
• 极化性: 35.512215 Å^3
• 极化表面积: 54.71 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: 2.65
• LOG S: -3.77
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5