3-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-(4-methylbenzamido)benzamide

• ChemBase编号: 5228
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: N(O)C(=O)c1ccc(cc1)c1cc(cc(c1)C(=O)N(C)C)NC(=O)c1ccc(cc1)C
• Canonical SMILES: ONC(=O)c1ccc(cc1)c1cc(NC(=O)c2ccc(cc2)C)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)
• InChIKey: DOPFUKKMSDUVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-(4-methylbenzamido)benzamide
• IUPAC传统名: 3-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-(4-methylbenzamido)benzamide
• 别名: 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE

登记号

• PubChem SID: 160968657; 99444057
• PubChem CID: 5287979

理论计算性质

JChem

• Log P: 3.3712285
• 摩尔折射率: 121.4837 cm^3
• 极化性: 45.605564 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.614163
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.371195
• LogD (pH = 7.4): 3.3686035

ALOGPS 2.1

• LOG S: -5.29
• 溶解度: 2.15e-03 g/l
• Log P: 3.03

详细说明

DrugBank - DB07586

Drug information: experimental