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

• ChemBase编号: 83597
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: N1(C(=O)C(C(=O)c2ccccc12)(Cl)CCCCCCC)C
• Canonical SMILES: CCCCCCCC1(Cl)C(=O)N(C)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H22ClNO2/c1-3-4-5-6-9-12-17(18)15(20)13-10-7-8-11-14(13)19(2)16(17)21/h7-8,10-11H,3-6,9,12H2,1-2H3
• InChIKey: STNVZLITROCZQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00101134
• PubChem SID: 162070714
• PubChem CID: 2780579

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.565809
• LogD (pH = 7.4): 4.565809
• Log P: 4.565809
• 摩尔折射率: 84.7716 cm^3
• 极化性: 32.93029 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true