4-hydroxy-2-{[(2-hydroxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}quinoline-6-carboxamide

• ChemBase编号: 340872
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12c(nc(cc2O)CN(Cc2sc(cc2)C)CCO)ccc(c1)C(=O)N
• Canonical SMILES: OCCN(Cc1ccc(s1)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H21N3O3S/c1-12-2-4-15(26-12)11-22(6-7-23)10-14-9-18(24)16-8-13(19(20)25)3-5-17(16)21-14/h2-5,8-9,23H,6-7,10-11H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: NAEWUVRPRPLXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[(2-hydroxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[(2-hydroxyethyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({(2-hydroxyethyl)[(5-methyl-2-thienyl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.613264
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.89281845
• LogD (pH = 7.4): 2.1616764
• Log P: 2.2939575
• 摩尔折射率: 101.9102 cm^3
• 极化性: 39.891354 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 3
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7