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

• ChemBase编号: 452369
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: n1c(oc(c1COc1c(c(OC)ccc1)C)C)c1occc1
• Canonical SMILES: COc1cccc(c1C)OCc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C17H17NO4/c1-11-14(19-3)6-4-7-15(11)21-10-13-12(2)22-17(18-13)16-8-5-9-20-16/h4-9H,10H2,1-3H3
• InChIKey: JYXVPPXNCZWNPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-4-(3-methoxy-2-methylphenoxymethyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(furan-2-yl)-4-(3-methoxy-2-methylphenoxymethyl)-5-methyl-1,3-oxazole
• 别名: 2-(2-furyl)-4-[(3-methoxy-2-methylphenoxy)methyl]-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): 3.2037392
• LogD (pH = 7.4): 3.2037392
• Log P: 3.2037392
• 摩尔折射率: 91.4676 cm^3
• 极化性: 31.628036 Å^3
• 极化表面积: 57.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.32
• 极化表面积: 57.63 Å^2
• 可自由旋转的化学键: 5