5-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridine-2,4-diol

• ChemBase ID: 488527
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C22H20N2O5/c1-13-2-4-14(5-3-13)15-8-16-12-24(6-7-29-21(16)19(26)9-15)22(28)17-11-23-20(27)10-18(17)25/h2-5,8-11,26H,6-7,12H2,1H3,(H2,23,25,27)
• InChIKey: UCDPBVYHBBGPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyridine-2,4-diol
• IUPAC Traditional name: 5-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyridine-2,4-diol
• Synonyms: 5-{[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyridine-2,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.742424
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.9430046
• LogD (pH = 7.4): 3.9242496
• Log P: 3.9432511
• Molar Refractivity: 108.3133 cm^3
• Polarizability: 41.848343 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.35
• LOG S: -3.07
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 2