2-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}quinolin-8-ol

• ChemBase编号: 584096
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: n1c2c(O)cccc2ccc1CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H22N2O2S/c1-14-6-9-17(24-14)13-21(10-3-11-22)12-16-8-7-15-4-2-5-18(23)19(15)20-16/h2,4-9,22-23H,3,10-13H2,1H3
• InChIKey: DSHAMUNOLURQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}quinolin-8-ol
• 别名: 2-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.328194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2774018
• LogD (pH = 7.4): 2.9898138
• Log P: 3.3092508
• 摩尔折射率: 97.6972 cm^3
• 极化性: 38.91358 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7