3,5-dimethyl-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 471054
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1oc2c(c1C)cc(cc2)C)C(C)C
• InChI: InChI=1S/C19H24N2O3/c1-11(2)21(10-14-6-8-17(22)20-14)19(23)18-13(4)15-9-12(3)5-7-16(15)24-18/h5,7,9,11,14H,6,8,10H2,1-4H3,(H,20,22)
• InChIKey: DRJBLLKGCDBGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.120102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4592214
• LogD (pH = 7.4): 2.4592214
• Log P: 2.4592214
• 摩尔折射率: 92.8573 cm^3
• 极化性: 36.2834 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.74
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3