ethyl 5-({[3-(2-phenylethyl)-1,2-oxazol-5-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 597280
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-2-25-20(24)17-11-10-16(26-17)13-21-19(23)18-12-15(22-27-18)9-8-14-6-4-3-5-7-14/h3-7,10-12H,2,8-9,13H2,1H3,(H,21,23)
• InChIKey: JCVPPNSQXXRVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[3-(2-phenylethyl)-1,2-oxazol-5-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[3-(2-phenylethyl)-1,2-oxazol-5-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 11.221905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8073916
• LogD (pH = 7.4): 2.8073351
• Log P: 2.807393
• 摩尔折射率: 98.9219 cm^3
• 极化性: 36.904884 Å^3
• 极化表面积: 94.57 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: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.16
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 7