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

• ChemBase编号: 338918
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c1(oc(cc1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H28N2O5/c1-2-32-25(31)22-10-9-21(33-22)17-27-23(29)11-13-26(14-12-24(30)28-26)16-18-7-8-19-5-3-4-6-20(19)15-18/h3-10,15H,2,11-14,16-17H2,1H3,(H,27,29)(H,28,30)
• InChIKey: KPIUXZVXMIGUDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.891934
• LogD (pH = 7.4): 2.891934
• Log P: 2.8919342
• 摩尔折射率: 123.5483 cm^3
• 极化性: 48.81356 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: 3.46
• LOG S: -4.5
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8