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

• ChemBase编号: 313413
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: n1(c(=O)oc2c1cccc2)CC1c2c(NC(=O)C1)cc1c(N(C(=O)CO1)C)c2
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)cc1c(c2)N(C)C(=O)CO1
• InChI: InChI=1S/C20H17N3O5/c1-22-15-7-12-11(9-23-14-4-2-3-5-16(14)28-20(23)26)6-18(24)21-13(12)8-17(15)27-10-19(22)25/h2-5,7-8,11H,6,9-10H2,1H3,(H,21,24)
• InChIKey: FIMYRMFNIDXPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.804617
• LogD (pH = 7.4): 0.80461675
• Log P: 0.804617
• 摩尔折射率: 99.588 cm^3
• 极化性: 37.47277 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.563767
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5