N-(2,6-dimethylphenyl)-3-(2-hydroxy-2-phenylpropanamido)benzamide

• ChemBase编号: 592816
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C(=O)(C(c1ccccc1)(O)C)Nc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)C(c1ccccc1)(O)C)Nc1c(C)cccc1C
• InChI: InChI=1S/C24H24N2O3/c1-16-9-7-10-17(2)21(16)26-22(27)18-11-8-14-20(15-18)25-23(28)24(3,29)19-12-5-4-6-13-19/h4-15,29H,1-3H3,(H,25,28)(H,26,27)
• InChIKey: MJMOPEOYPWCMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-(2-hydroxy-2-phenylpropanamido)benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-(2-hydroxy-2-phenylpropanamido)benzamide
• 别名: N-(2,6-dimethylphenyl)-3-[(2-hydroxy-2-phenylpropanoyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.983634
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.881631
• LogD (pH = 7.4): 4.88162
• Log P: 4.881631
• 摩尔折射率: 117.3103 cm^3
• 极化性: 43.396168 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.43
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5