ethyl 5-{[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]methyl}furan-2-carboxylate

• ChemBase编号: 394675
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(oc(cc1)CNC(=O)CCC1(NC(=O)CC1)CC)C(=O)OCC
• Canonical SMILES: CCC1(CCC(=O)NCc2ccc(o2)C(=O)OCC)CCC(=O)N1
• InChI: InChI=1S/C17H24N2O5/c1-3-17(10-8-15(21)19-17)9-7-14(20)18-11-12-5-6-13(24-12)16(22)23-4-2/h5-6H,3-4,7-11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: XJGFYCHGPXMSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanoyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.341427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7686532
• LogD (pH = 7.4): 0.7686529
• Log P: 0.76865333
• 摩尔折射率: 87.0031 cm^3
• 极化性: 33.65059 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.27
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6