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

• ChemBase ID: 354735
• Molecular Formular: C25H25FN2O5
• Molecular Mass: 452.4748032
• Monoisotopic Mass: 452.17475013
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(O)ccc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C25H25FN2O5/c1-32-25(31)24-21-9-10-27(15-18-3-2-4-20(29)13-18)11-12-28(21)23(30)14-22(24)33-16-17-5-7-19(26)8-6-17/h2-8,13-14,29H,9-12,15-16H2,1H3
• InChIKey: UTAKJWRNBXZTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.419992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0954481
• LogD (pH = 7.4): 2.5871856
• Log P: 2.8090599
• Molar Refractivity: 123.7623 cm^3
• Polarizability: 46.40099 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.49
• LOG S: -4.36
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6