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

• ChemBase编号: 610803
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H20N2O5/c1-13-7-8-17(26-13)11-22(3)20(24)19-10-18(27-21-19)12-25-16-6-4-5-15(9-16)14(2)23/h4-10H,11-12H2,1-3H3
• InChIKey: KETUQBGPMYUQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0503654
• LogD (pH = 7.4): 2.0503654
• Log P: 2.0503654
• 摩尔折射率: 99.5091 cm^3
• 极化性: 36.961525 Å^3
• 极化表面积: 85.78 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: 2.39
• LOG S: -3.54
• 极化表面积: 85.78 Å^2
• 可自由旋转的化学键: 7