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

• ChemBase编号: 726050
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(c2c(cc3c(C(c4c(c(OC)ccc4)OC)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1cccc(c1OC)OC
• InChI: InChI=1S/C21H22N2O5/c1-4-23-16-8-14-13(12-6-5-7-17(26-2)21(12)27-3)9-19(24)22-15(14)10-18(16)28-11-20(23)25/h5-8,10,13H,4,9,11H2,1-3H3,(H,22,24)
• InChIKey: ZHIHVFSDMJMXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dimethoxyphenyl)-1-ethyl-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-(2,3-dimethoxyphenyl)-1-ethyl-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-(2,3-dimethoxyphenyl)-1-ethyl-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: 13.511087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6243415
• LogD (pH = 7.4): 1.6243412
• Log P: 1.6243415
• 摩尔折射率: 104.3875 cm^3
• 极化性: 39.484573 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.46
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4