2-(5-ethyl-1-benzofuran-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 721826
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)NCC1CN(CC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C18H24N2O2/c1-3-13-4-5-17-16(8-13)15(12-22-17)9-18(21)19-10-14-6-7-20(2)11-14/h4-5,8,12,14H,3,6-7,9-11H2,1-2H3,(H,19,21)
• InChIKey: LPMIWDWXFAMIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.742009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.99779326
• LogD (pH = 7.4): 0.5697023
• Log P: 2.229236
• 摩尔折射率: 88.1371 cm^3
• 极化性: 35.0602 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.45
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5