9-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase编号: 400753
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C1(c2c(NC(=O)C1)cc1c(NC(=O)CO1)c2)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1cc1NC(=O)COc1c2
• InChI: InChI=1S/C21H20N2O4/c1-26-18-6-12-4-2-3-11(12)5-15(18)13-8-20(24)22-16-9-19-17(7-14(13)16)23-21(25)10-27-19/h5-7,9,13H,2-4,8,10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: PIAFGKCXKBQZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-(6-methoxy-2,3-dihydro-1H-inden-5-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: 11.652642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.568824
• LogD (pH = 7.4): 2.5688012
• Log P: 2.5688243
• 摩尔折射率: 102.941 cm^3
• 极化性: 37.911003 Å^3
• 极化表面积: 76.66 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: 2.16
• LOG S: -3.7
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 2