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

• ChemBase编号: 628836
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C19H20N2O5/c1-12-4-7-16(17(8-12)23-3)24-11-18-21-15(10-25-18)19(22)20-9-14-6-5-13(2)26-14/h4-8,10H,9,11H2,1-3H3,(H,20,22)
• InChIKey: UGPZLHJSCPAFPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.030578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3553033
• LogD (pH = 7.4): 2.3552945
• Log P: 2.3553033
• 摩尔折射率: 94.4309 cm^3
• 极化性: 35.668888 Å^3
• 极化表面积: 86.73 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: 1
• Log P: 3.2
• LOG S: -4.73
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 6