N-[2-(furan-2-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 519324
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCc1occc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C19H20N2O5/c1-13-5-6-17(18(10-13)23-2)25-12-15-11-16(21-26-15)19(22)20-8-7-14-4-3-9-24-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,20,22)
• InChIKey: XXTUQPMQSRONTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-5-[(2-methoxy-4-methylphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.17564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4851904
• LogD (pH = 7.4): 2.485184
• Log P: 2.4851904
• 摩尔折射率: 95.4297 cm^3
• 极化性: 35.747547 Å^3
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.29
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 8