1-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 363873
• 分子式: C20H18N2O6
• 平均质量: 382.36672
• 单一同位素质量: 382.11648631
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(OCc2nc(oc2C)c2occc2)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)OCc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C20H18N2O6/c1-12-16(21-19(28-12)17-6-3-7-26-17)11-27-15-5-2-4-14(9-15)22-10-13(20(24)25)8-18(22)23/h2-7,9,13H,8,10-11H2,1H3,(H,24,25)
• InChIKey: RUAQJMYXWUBPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(3-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.658725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28327343
• LogD (pH = 7.4): -1.7662203
• Log P: 1.5554205
• 摩尔折射率: 106.9233 cm^3
• 极化性: 37.609173 Å^3
• 极化表面积: 106.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.57
• 极化表面积: 106.01 Å^2
• 可自由旋转的化学键: 6