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

• ChemBase编号: 472160
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H22N2O5/c1-13-5-8-17(18(9-13)24-4)25-12-19-21-16(11-26-19)20(23)22(3)10-15-7-6-14(2)27-15/h5-9,11H,10,12H2,1-4H3
• InChIKey: KPUWVFWBAXSEIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5789795
• LogD (pH = 7.4): 2.5789795
• Log P: 2.5789795
• 摩尔折射率: 99.3276 cm^3
• 极化性: 37.5003 Å^3
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.25
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 6