3-chloro-1-methyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase编号: 80101
• 分子式: C16H12ClNO2
• 平均质量: 285.72498
• 单一同位素质量: 285.05565631
• SMILES: N1(C(=O)C(c2ccccc2)(C(=O)c2ccccc12)Cl)C
• Canonical SMILES: CN1c2ccccc2C(=O)C(C1=O)(Cl)c1ccccc1
• InChI: InChI=1S/C16H12ClNO2/c1-18-13-10-6-5-9-12(13)14(19)16(17,15(18)20)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: YSJFCVWHCURVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-1-methyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC传统名: 3-chloro-1-methyl-3-phenylquinoline-2,4-dione
• 别名: 3-chloro-1-methyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

登记号

• MDL号: MFCD00277625
• PubChem SID: 162067221
• PubChem CID: 2775802

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1881084
• LogD (pH = 7.4): 3.1881084
• Log P: 3.1881084
• 摩尔折射率: 77.1066 cm^3
• 极化性: 29.629593 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true