N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

• ChemBase编号: 232808
• 分子式: C17H13ClF3N3O2
• 平均质量: 383.7522296
• 单一同位素质量: 383.06483901
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C17H13ClF3N3O2/c18-10-6-5-9(17(19,20)21)7-13(10)23-15(25)8-14-16(26)24-12-4-2-1-3-11(12)22-14/h1-7,14,22H,8H2,(H,23,25)(H,24,26)
• InChIKey: UKOJUVASVIYOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC传统名: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
• 别名: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

登记号

• MDL号: MFCD04627321
• PubChem SID: 164288718
• PubChem CID: 3808635

理论计算性质

• Acid pKa: 12.424502
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2281728
• LogD (pH = 7.4): 3.2282064
• Log P: 3.2282107
• 摩尔折射率: 94.1408 cm^3
• 极化性: 33.21161 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.813

产品相关信息

• 纯度: 95%