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

• ChemBase编号: 83453
• 分子式: C19H18ClNO2
• 平均质量: 327.80472
• 单一同位素质量: 327.1026065
• SMILES: N1(C(=O)C(c2ccccc2)(C(=O)c2ccccc12)Cl)CCCC
• Canonical SMILES: CCCCN1c2ccccc2C(=O)C(C1=O)(Cl)c1ccccc1
• InChI: InChI=1S/C19H18ClNO2/c1-2-3-13-21-16-12-8-7-11-15(16)17(22)19(20,18(21)23)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
• InChIKey: NZYAECGZQIFRAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00100808
• PubChem SID: 162070571
• PubChem CID: 2780323

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.512007
• LogD (pH = 7.4): 4.512007
• Log P: 4.512007
• 摩尔折射率: 90.9802 cm^3
• 极化性: 35.148006 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true