4-(3-ethoxyphenoxymethyl)-2-(furan-2-yl)-5-methyl-1,3-oxazole

• ChemBase编号: 445600
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: n1c(oc(c1COc1cc(OCC)ccc1)C)c1occc1
• Canonical SMILES: CCOc1cccc(c1)OCc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C17H17NO4/c1-3-19-13-6-4-7-14(10-13)21-11-15-12(2)22-17(18-15)16-8-5-9-20-16/h4-10H,3,11H2,1-2H3
• InChIKey: SKROVGPOGHYVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethoxyphenoxymethyl)-2-(furan-2-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-(3-ethoxyphenoxymethyl)-2-(furan-2-yl)-5-methyl-1,3-oxazole
• 别名: 4-[(3-ethoxyphenoxy)methyl]-2-(2-furyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0471256
• LogD (pH = 7.4): 3.0471258
• Log P: 3.0471258
• 摩尔折射率: 91.175 cm^3
• 极化性: 31.702063 Å^3
• 极化表面积: 57.63 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.38
• 极化表面积: 57.63 Å^2
• 可自由旋转的化学键: 6