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

• ChemBase编号: 562938
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(cc(no1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-22(2,26)13-12-16-8-10-18(11-9-16)21(25)23-15-19-14-20(27-24-19)17-6-4-3-5-7-17/h3-11,14,26H,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: OMFKVSKNVAQWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.771352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4483101
• LogD (pH = 7.4): 3.4483109
• Log P: 3.4483109
• 摩尔折射率: 105.8081 cm^3
• 极化性: 41.285637 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.48
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7