methyl 5-{3,7-dioxo-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinolin-9-yl}-2-hydroxybenzoate

• ChemBase编号: 354722
• 分子式: C19H16N2O6
• 平均质量: 368.34014
• 单一同位素质量: 368.10083624
• SMILES: c1(cc(C2c3c(NC(=O)C2)cc2NC(=O)COc2c3)ccc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1cc1OCC(=O)Nc1c2
• InChI: InChI=1S/C19H16N2O6/c1-26-19(25)12-4-9(2-3-15(12)22)10-6-17(23)20-13-7-14-16(5-11(10)13)27-8-18(24)21-14/h2-5,7,10,22H,6,8H2,1H3,(H,20,23)(H,21,24)
• InChIKey: QKAXQDINADDYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3,7-dioxo-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinolin-9-yl}-2-hydroxybenzoate
• IUPAC传统名: methyl 5-{3,7-dioxo-2H,4H,6H,8H,9H-[1,4]oxazino[2,3-g]quinolin-9-yl}-2-hydroxybenzoate
• 别名: methyl 5-(3,7-dioxo-3,4,6,7,8,9-hexahydro-2H-[1,4]oxazino[2,3-g]quinolin-9-yl)-2-hydroxybenzoate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.6777115
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0686932
• LogD (pH = 7.4): 2.0664556
• Log P: 2.0687218
• 摩尔折射率: 97.6028 cm^3
• 极化性: 35.855198 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.86
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 3