8-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione

• ChemBase编号: 769064
• 分子式: C18H13N5O3
• 平均质量: 347.32752
• 单一同位素质量: 347.1018393
• SMILES: c12c(C(CC(=O)N1)c1ccc(n3ncnc3)cc1)cc1[nH]c(=O)oc1c2
• Canonical SMILES: O=C1Nc2cc3oc(=O)[nH]c3cc2C(C1)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H13N5O3/c24-17-6-12(10-1-3-11(4-2-10)23-9-19-8-20-23)13-5-15-16(7-14(13)21-17)26-18(25)22-15/h1-5,7-9,12H,6H2,(H,21,24)(H,22,25)
• InChIKey: ZCVOVWNVKLBTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• IUPAC传统名: 8-[4-(1,2,4-triazol-1-yl)phenyl]-1H,5H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• 别名: 8-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1,5,7,8-tetrahydro[1,3]oxazolo[4,5-g]quinoline-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.51209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6949836
• LogD (pH = 7.4): 1.6919453
• Log P: 1.6951216
• 摩尔折射率: 96.5715 cm^3
• 极化性: 35.107292 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 2