8-chloro-2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}quinolin-4-ol

• ChemBase编号: 700977
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: c12nc(cc(c1cccc2Cl)O)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H21ClN2O2S/c1-13-6-9-25-18(13)12-22(7-8-24-2)11-14-10-17(23)15-4-3-5-16(20)19(15)21-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: DTYVEXUWTVFIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}quinolin-4-ol
• 别名: 8-chloro-2-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.9138365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0511088
• LogD (pH = 7.4): 4.4038196
• Log P: 4.5580487
• 摩尔折射率: 102.3727 cm^3
• 极化性: 40.855217 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.76
• LOG S: -4.15
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7