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

• ChemBase编号: 647985
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)O
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C20H20N2O4/c1-22(20(24)12-11-18-13-19(23)21-26-18)14-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,21,23)
• InChIKey: OHPJLFNTGOODDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2149906
• LogD (pH = 7.4): 2.0044687
• Log P: 3.3402638
• 摩尔折射率: 98.2035 cm^3
• 极化性: 37.254868 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.53
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7