3-(4-hydroxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-2-phenylpropanamide

• ChemBase编号: 473646
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: n1c(cco1)CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)Cc1ccc(cc1)O)NCc1nocc1
• InChI: InChI=1S/C19H18N2O3/c22-17-8-6-14(7-9-17)12-18(15-4-2-1-3-5-15)19(23)20-13-16-10-11-24-21-16/h1-11,18,22H,12-13H2,(H,20,23)
• InChIKey: BWMYLXLUMTXHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-2-phenylpropanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-(isoxazol-3-ylmethyl)-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.504709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0159688
• LogD (pH = 7.4): 3.0126321
• Log P: 3.0160115
• 摩尔折射率: 90.8683 cm^3
• 极化性: 34.67139 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.27
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6