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 ID: 316554
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 9-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2H,4H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2981784
• LogD (pH = 7.4): 2.2981446
• Log P: 2.298179
• Molar Refractivity: 102.4264 cm^3
• Polarizability: 37.986443 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.18
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 1