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

• ChemBase编号: 675103
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: n1(nc(cc1C)C)c1cc(C2c3c(NC(=O)C2)cc2c(n(c(=O)o2)C)c3)ccc1
• Canonical SMILES: O=C1Nc2cc3oc(=O)n(c3cc2C(C1)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H20N4O3/c1-12-7-13(2)26(24-12)15-6-4-5-14(8-15)16-10-21(27)23-18-11-20-19(9-17(16)18)25(3)22(28)29-20/h4-9,11,16H,10H2,1-3H3,(H,23,27)
• InChIKey: KSMGMOJDSUHFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5753245
• LogD (pH = 7.4): 2.5766218
• Log P: 2.5766387
• 摩尔折射率: 110.2545 cm^3
• 极化性: 41.330055 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.07
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 2