N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 537137
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-12-6-7-15-13(2)18(25-16(15)8-12)19(24)21-14-9-17(23)22(10-14)11-20(3,4)5/h6-8,14H,9-11H2,1-5H3,(H,21,24)
• InChIKey: IMXMCHHOWDXKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.167604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0194812
• LogD (pH = 7.4): 3.0194812
• Log P: 3.0194812
• 摩尔折射率: 97.0772 cm^3
• 极化性: 38.124615 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: 3.62
• LOG S: -4.79
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4