4-(4-methoxyphenoxy)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 450777
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1c(cc(o1)C)CNC(=O)c1ccc(Oc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C19H18N2O4/c1-13-11-15(21-25-13)12-20-19(22)14-3-5-17(6-4-14)24-18-9-7-16(23-2)8-10-18/h3-11H,12H2,1-2H3,(H,20,22)
• InChIKey: OFZQLXAWUBFCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-(4-methoxyphenoxy)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: 4-(4-methoxyphenoxy)-N-[(5-methylisoxazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.646213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7602284
• LogD (pH = 7.4): 2.7602298
• Log P: 2.7602298
• 摩尔折射率: 93.4192 cm^3
• 极化性: 35.19737 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.31
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6