4-(2,1,3-benzothiadiazol-4-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 373657
• 分子式: C16H13N3O2S
• 平均质量: 311.35832
• 单一同位素质量: 311.07284767
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cccc2c1nsn2)C
• InChI: InChI=1S/C16H13N3O2S/c1-8-5-11-10(6-15(21)17-13(11)7-14(8)20)9-3-2-4-12-16(9)19-22-18-12/h2-5,7,10,20H,6H2,1H3,(H,17,21)
• InChIKey: ZPHQSRJPTLFZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzothiadiazol-4-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2,1,3-benzothiadiazol-4-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2,1,3-benzothiadiazol-4-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.53537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.290887
• LogD (pH = 7.4): 3.287777
• Log P: 3.290927
• 摩尔折射率: 86.334 cm^3
• 极化性: 32.74405 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.58
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 1