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

• ChemBase编号: 83606
• 分子式: C14H16ClNO2
• 平均质量: 265.73534
• 单一同位素质量: 265.08695644
• SMILES: N1(C(=O)C(C(=O)c2ccccc12)(Cl)C)CCCC
• Canonical SMILES: CCCCN1c2ccccc2C(=O)C(C1=O)(C)Cl
• InChI: InChI=1S/C14H16ClNO2/c1-3-4-9-16-11-8-6-5-7-10(11)12(17)14(2,15)13(16)18/h5-8H,3-4,9H2,1-2H3
• InChIKey: RNLSUJNFHAQNSI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00101104
• PubChem SID: 162070723
• PubChem CID: 2780595

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1443422
• LogD (pH = 7.4): 3.1443422
• Log P: 3.1443422
• 摩尔折射率: 71.1162 cm^3
• 极化性: 27.418468 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true