3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-(2-phenylethyl)propanamide

• ChemBase编号: 316203
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1C(Cc2occc2)(CCC(=O)N(CCc2ccccc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CCc1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C21H26N2O3/c1-23(14-11-17-6-3-2-4-7-17)20(25)10-13-21(12-9-19(24)22-21)16-18-8-5-15-26-18/h2-8,15H,9-14,16H2,1H3,(H,22,24)
• InChIKey: NDDOSDXPZBPPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.959971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9058068
• LogD (pH = 7.4): 1.905807
• Log P: 1.905807
• 摩尔折射率: 100.2088 cm^3
• 极化性: 38.730675 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.52
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8