2-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)quinolin-4-ol

• ChemBase编号: 371848
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(cc(c2c1cccc2)O)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc(O)c2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N3O2/c1-22(18(13-24-2)17-9-5-6-10-20-17)12-14-11-19(23)15-7-3-4-8-16(15)21-14/h3-11,18H,12-13H2,1-2H3,(H,21,23)
• InChIKey: FIIMDBAOHZSPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)quinolin-4-ol
• IUPAC传统名: 2-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)quinolin-4-ol
• 别名: 2-{[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]methyl}quinolin-4-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.89
• LOG S: -0.86
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.317543
• LogD (pH = 7.4): 2.5971134
• Log P: 2.6034572
• 摩尔折射率: 92.703 cm^3
• 极化性: 37.689983 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.021535
• 质子受体: 5
• 质子供体: 1