9-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase编号: 778816
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(c(n(nc1CC)C)Cl)C1c2c(NC(=O)C1)cc1c(NC(=O)CO1)c2
• Canonical SMILES: CCc1nn(c(c1C1CC(=O)Nc2c1cc1NC(=O)COc1c2)Cl)C
• InChI: InChI=1S/C17H17ClN4O3/c1-3-10-16(17(18)22(2)21-10)9-5-14(23)19-11-6-13-12(4-8(9)11)20-15(24)7-25-13/h4,6,9H,3,5,7H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: CRRDDKZRJBWPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.652586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2974204
• LogD (pH = 7.4): 1.2976058
• Log P: 1.2976315
• 摩尔折射率: 106.5243 cm^3
• 极化性: 34.91291 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.19
• LOG S: -2.85
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2