2-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 790076
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c4c(ccc3)cccc4)C2)c(occ1)C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1ccoc1C
• InChI: InChI=1S/C21H20N2O3/c1-14-18(9-10-26-14)21(25)22-17-11-20(24)23(13-17)12-16-7-4-6-15-5-2-3-8-19(15)16/h2-10,17H,11-13H2,1H3,(H,22,25)
• InChIKey: BAPLQKNROUZBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5744505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3449664
• LogD (pH = 7.4): 2.3449667
• Log P: 2.3449667
• 摩尔折射率: 98.8598 cm^3
• 极化性: 38.573368 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: 3.3
• LOG S: -3.87
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4