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

• ChemBase编号: 864090
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(oc(cc1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O5/c1-2-28-21(27)18-9-8-17(29-18)15-23-19(25)10-12-22(13-11-20(26)24-22)14-16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,23,25)(H,24,26)
• InChIKey: FBYKPJUXOHINBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9024572
• LogD (pH = 7.4): 1.902457
• Log P: 1.9024574
• 摩尔折射率: 107.0981 cm^3
• 极化性: 41.3501 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.31
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8