1-(4-hydroxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 735868
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c2c(ncc1)cccc2)CN(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C19H18N2O2/c1-21(13-19(23)14-6-8-16(22)9-7-14)12-15-10-11-20-18-5-3-2-4-17(15)18/h2-11,22H,12-13H2,1H3
• InChIKey: YOUFQNKRSGRPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(4-hydroxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]ethanone
• 别名: 1-(4-hydroxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]ethanone

理论计算性质

JChem

• Acid pKa: 7.855475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3770607
• LogD (pH = 7.4): 2.6420128
• Log P: 2.554626
• 摩尔折射率: 90.4046 cm^3
• 极化性: 36.127407 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.47
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5