3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 422890
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: n1c(cco1)CNC(=O)CC(c1cc(O)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NCc1ccon1
• InChI: InChI=1S/C19H17ClN2O3/c20-15-5-1-3-13(9-15)18(14-4-2-6-17(23)10-14)11-19(24)21-12-16-7-8-25-22-16/h1-10,18,23H,11-12H2,(H,21,24)
• InChIKey: KCFMAXCEJUSXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-(3-isoxazolylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3640392
• LogD (pH = 7.4): 3.360157
• Log P: 3.364089
• 摩尔折射率: 95.6472 cm^3
• 极化性: 36.554104 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: 2.51
• LOG S: -4.81
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6