7-hydroxy-6-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 834267
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(n(cnn1)C)Sc1oc(C2c3c(NC(=O)C2)cc(c(c3)C)O)cc1
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C17H16N4O3S/c1-9-5-10-11(6-15(23)19-12(10)7-13(9)22)14-3-4-16(24-14)25-17-20-18-8-21(17)2/h3-5,7-8,11,22H,6H2,1-2H3,(H,19,23)
• InChIKey: JBWXJJBWPHHKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.533859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2365282
• LogD (pH = 7.4): 2.233474
• Log P: 2.2366357
• 摩尔折射率: 97.7979 cm^3
• 极化性: 35.558823 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 3