2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 454047
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17N5O2S/c1-24(9-11-2-4-16-17(6-11)23-27-22-16)10-13-8-18(25)14-7-12(19(20)26)3-5-15(14)21-13/h2-8H,9-10H2,1H3,(H2,20,26)(H,21,25)
• InChIKey: CGDHMTWMNQUVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.608524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2755988
• LogD (pH = 7.4): 2.463252
• Log P: 2.5689464
• 摩尔折射率: 104.1541 cm^3
• 极化性: 41.479645 Å^3
• 极化表面积: 105.23 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: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -5.13
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 5