methyl 9-[(4-fluorophenyl)methoxy]-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 321366
• Molecular Formular: C26H27FN2O6
• Molecular Mass: 482.5007832
• Monoisotopic Mass: 482.18531481
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)O)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C26H27FN2O6/c1-33-22-8-5-18(13-21(22)30)15-28-10-9-20-25(26(32)34-2)23(14-24(31)29(20)12-11-28)35-16-17-3-6-19(27)7-4-17/h3-8,13-14,30H,9-12,15-16H2,1-2H3
• InChIKey: XUSASKAOVTYPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[(4-fluorophenyl)methoxy]-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[(4-fluorophenyl)methoxy]-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[(4-fluorobenzyl)oxy]-3-(3-hydroxy-4-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.852532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2044648
• LogD (pH = 7.4): 2.5217707
• Log P: 2.6513886
• Molar Refractivity: 130.2255 cm^3
• Polarizability: 48.941574 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.33
• LOG S: -4.28
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6