2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide

• ChemBase编号: 5459
• 分子式: C21H16ClNO3
• 平均质量: 365.80964
• 单一同位素质量: 365.08187106
• SMILES: O(c1ccc(Cl)cc1C(=O)c1ccccc1)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
• InChIKey: DTGVSZSMDOMAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide
• IUPAC传统名: 2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide
• 别名: 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide

登记号

• PubChem SID: 99444297; 160968887
• PubChem CID: 465669

理论计算性质

JChem

• Acid pKa: 12.578393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7912574
• LogD (pH = 7.4): 4.7912545
• Log P: 4.7912574
• 摩尔折射率: 102.2634 cm^3
• 极化性: 38.985416 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.41
• LOG S: -5.89
• 溶解度: 4.75e-04 g/l

详细说明

DrugBank - DB07826

Drug information: experimental