2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-8-ol

• ChemBase编号: 458934
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: n1c2c(O)cccc2ccc1CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc2c(n1)c(O)ccc2)Cc1ccsc1)C
• InChI: InChI=1S/C19H23N3OS/c1-21(2)9-10-22(12-15-8-11-24-14-15)13-17-7-6-16-4-3-5-18(23)19(16)20-17/h3-8,11,14,23H,9-10,12-13H2,1-2H3
• InChIKey: IXIBXYATZKOXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-8-ol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)quinolin-8-ol
• 别名: 2-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.529016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10466283
• LogD (pH = 7.4): 1.6613033
• Log P: 2.8520813
• 摩尔折射率: 99.7182 cm^3
• 极化性: 39.922115 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 3.73
• LOG S: -3.29
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7