5,8-dimethyl-2-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 334556
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c12c(c(cc(n1)CNCCc1ncsc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCc1cscn1)cc2O)C
• InChI: InChI=1S/C17H19N3OS/c1-11-3-4-12(2)17-16(11)15(21)7-14(20-17)8-18-6-5-13-9-22-10-19-13/h3-4,7,9-10,18H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: OOEFNBJQBVOIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.403103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7567899
• LogD (pH = 7.4): 2.4823046
• Log P: 3.1957493
• 摩尔折射率: 88.7666 cm^3
• 极化性: 35.41041 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.0
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5