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

• ChemBase编号: 564246
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: c1(c(ccs1)C)CN(Cc1nc2c(O)cccc2cc1)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H18N2OS/c1-12-8-9-21-16(12)11-19(2)10-14-7-6-13-4-3-5-15(20)17(13)18-14/h3-9,20H,10-11H2,1-2H3
• InChIKey: UZXLJVZVJIZCQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.327888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7852488
• LogD (pH = 7.4): 3.4949064
• Log P: 3.807529
• 摩尔折射率: 86.5244 cm^3
• 极化性: 34.62484 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -2.9
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4