2-(methylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 123863
• 分子式: C12H16N2O
• 平均质量: 204.26824
• 单一同位素质量: 204.12626314
• SMILES: N1(c2c(CCC1)cccc2)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C12H16N2O/c1-13-9-12(15)14-8-4-6-10-5-2-3-7-11(10)14/h2-3,5,7,13H,4,6,8-9H2,1H3
• InChIKey: LYFCOGCKPPJBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(methylamino)ethanone
• 别名: 1-(3,4-dihydroquinolin-1(2H)-yl)-2-(methylamino)ethanone

登记号

• PubChem SID: 162218216
• PubChem CID: 24694068

理论计算性质

• Acid pKa: 17.640226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7220844
• LogD (pH = 7.4): -0.04243665
• Log P: 1.06793
• 摩尔折射率: 60.0818 cm^3
• 极化性: 23.370764 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true