4-hydroxy-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinoline-6-carboxamide

• ChemBase ID: 727852
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c12c(nc(cc2O)CN2Cc3c(OCC2)ccc(c3)CO)ccc(c1)C(=O)N
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H21N3O4/c22-21(27)14-2-3-18-17(8-14)19(26)9-16(23-18)11-24-5-6-28-20-4-1-13(12-25)7-15(20)10-24/h1-4,7-9,25H,5-6,10-12H2,(H2,22,27)(H,23,26)
• InChIKey: DMKXUFKREXQPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.594219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.809667
• LogD (pH = 7.4): 1.3119873
• Log P: 1.3287712
• Molar Refractivity: 104.9818 cm^3
• Polarizability: 41.25849 Å^3
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.76
• LOG S: -2.62
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 4