2-chloro-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 312314
• 分子式: C12H14ClNO
• 平均质量: 223.69866
• 单一同位素质量: 223.07639175
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C12H14ClNO/c1-9-4-5-11-10(7-9)3-2-6-14(11)12(15)8-13/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: YEQHPVJKRJVMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-(chloroacetyl)-6-methyl-1,2,3,4-tetrahydroquinoline

登记号

• CAS号: 57368-83-9
• MDL号: MFCD08691894

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6102445
• LogD (pH = 7.4): 2.6102445
• Log P: 2.6102445
• 摩尔折射率: 61.7419 cm^3
• 极化性: 23.586191 Å^3
• 极化表面积: 20.31 Å^2