ethyl 5-{[(2-oxo-1-phenylpyrrolidin-3-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 317381
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C1(=O)N(CCC1C(=O)NCc1oc(C(=O)OCC)cc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O5/c1-2-25-19(24)16-9-8-14(26-16)12-20-17(22)15-10-11-21(18(15)23)13-6-4-3-5-7-13/h3-9,15H,2,10-12H2,1H3,(H,20,22)
• InChIKey: WHZAINSAVANCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2-oxo-1-phenylpyrrolidin-3-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(2-oxo-1-phenylpyrrolidin-3-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[(2-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 12.746122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5184433
• LogD (pH = 7.4): 1.5184416
• Log P: 1.5184433
• 摩尔折射率: 93.5977 cm^3
• 极化性: 35.83858 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.97
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5