1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 859165
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(c2c(o1)cccc2)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H24N2O3/c1-13-16-8-4-5-9-17(16)25-18(13)11-21-20(24)14-10-19(23)22(12-14)15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,10-12H2,1H3,(H,21,24)
• InChIKey: GKHFDAQZBIRGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.926023
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.111173
• LogD (pH = 7.4): 2.111173
• Log P: 2.1111732
• 摩尔折射率: 94.745 cm^3
• 极化性: 37.67962 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: 2.37
• LOG S: -3.71
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4