3-(4-hydroxyphenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 636569
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(cc(o1)CN(C(=O)CCc1ccc(cc1)O)C)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H20N2O3/c1-22(20(24)12-9-15-7-10-17(23)11-8-15)14-18-13-19(21-25-18)16-5-3-2-4-6-16/h2-8,10-11,13,23H,9,12,14H2,1H3
• InChIKey: RQGHBBMWTPRKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Log P: 3.4345024
• 摩尔折射率: 96.2594 cm^3
• 极化性: 37.87828 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4344592
• LogD (pH = 7.4): 3.431127

Provided by Chembridge

• Log P: 1.98
• LOG S: -2.76
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1