2-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 625692
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(occ1)C
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H20N2O3/c1-13-16(8-10-23-13)18(22)19-15-11-17(21)20(12-15)9-7-14-5-3-2-4-6-14/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,19,22)
• InChIKey: JKRSYOCJDOOFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• 别名: 2-methyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.574454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.644151
• LogD (pH = 7.4): 1.644151
• Log P: 1.644151
• 摩尔折射率: 87.1646 cm^3
• 极化性: 32.929977 Å^3
• 极化表面积: 62.55 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: 2.54
• LOG S: -3.32
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5