4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide

• ChemBase编号: 833421
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: n1c(oc(c1COc1ccc(C(=O)N)cc1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc(c(o1)C)COc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N2O5/c1-12-16(11-26-15-7-4-13(5-8-15)19(21)23)22-20(27-12)14-6-9-17(24-2)18(10-14)25-3/h4-10H,11H2,1-3H3,(H2,21,23)
• InChIKey: WWFKZCMTDJSHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.605866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3230367
• LogD (pH = 7.4): 2.3230402
• Log P: 2.3230402
• 摩尔折射率: 109.5771 cm^3
• 极化性: 38.340023 Å^3
• 极化表面积: 96.81 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: 3.31
• LOG S: -4.71
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7