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

• ChemBase ID: 783871
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: N1(c2c(cc3c(C(c4c5c([nH]cc5)ccc4)CC(=O)N3)c2)OCC1=O)C
• Canonical SMILES: O=C1Nc2cc3OCC(=O)N(c3cc2C(C1)c1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C20H17N3O3/c1-23-17-7-14-13(11-3-2-4-15-12(11)5-6-21-15)8-19(24)22-16(14)9-18(17)26-10-20(23)25/h2-7,9,13,21H,8,10H2,1H3,(H,22,24)
• InChIKey: WGVZDLZKZRYYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6816381
• LogD (pH = 7.4): 1.6816378
• Log P: 1.6816381
• Molar Refractivity: 97.799 cm^3
• Polarizability: 37.77484 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.38
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 1