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

• ChemBase编号: 316554
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12C(c3c4OC(Cc4ccc3)(C)C)CC(=O)Nc1cc1NC(=O)COc1c2
• Canonical SMILES: O=C1Nc2cc3NC(=O)COc3cc2C(C1)c1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C21H20N2O4/c1-21(2)9-11-4-3-5-12(20(11)27-21)13-7-18(24)22-15-8-16-17(6-14(13)15)26-10-19(25)23-16/h3-6,8,13H,7,9-10H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: SQVSXCKXCOEOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 9-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2H,4H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 9-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-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: 11.480118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2981784
• LogD (pH = 7.4): 2.2981446
• Log P: 2.298179
• 摩尔折射率: 102.4264 cm^3
• 极化性: 37.986443 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.18
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 1