1-{6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase编号: 576059
• 分子式: C18H19NO2
• 平均质量: 281.34896
• 单一同位素质量: 281.14157885
• SMILES: N1(c2c(cc(c3c(CO)cccc3)cc2)CCC1)C(=O)C
• Canonical SMILES: OCc1ccccc1c1ccc2c(c1)CCCN2C(=O)C
• InChI: InChI=1S/C18H19NO2/c1-13(21)19-10-4-6-15-11-14(8-9-18(15)19)17-7-3-2-5-16(17)12-20/h2-3,5,7-9,11,20H,4,6,10,12H2,1H3
• InChIKey: OHKCPDCYLHLCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• 别名: [2-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.146308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4393551
• LogD (pH = 7.4): 2.439355
• Log P: 2.4393551
• 摩尔折射率: 83.8996 cm^3
• 极化性: 33.440693 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.69
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2