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

• ChemBase编号: 737494
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(c2nsnc2ccc1)C1c2c(cc3N(C(=O)COc3c2)CC)NC(=O)C1
• Canonical SMILES: CCN1C(=O)COc2c1cc1NC(=O)CC(c1c2)c1cccc2c1nsn2
• InChI: InChI=1S/C19H16N4O3S/c1-2-23-15-8-14-12(6-16(15)26-9-18(23)25)11(7-17(24)20-14)10-4-3-5-13-19(10)22-27-21-13/h3-6,8,11H,2,7,9H2,1H3,(H,20,24)
• InChIKey: MCDMPIMHTLPBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.083313
• LogD (pH = 7.4): 2.083313
• Log P: 2.0833132
• 摩尔折射率: 101.9435 cm^3
• 极化性: 38.90526 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2