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

• ChemBase ID: 334934
• Molecular Formular: C23H25FN4O4
• Molecular Mass: 440.4674032
• Monoisotopic Mass: 440.18598352
• SMILES: c12c(c(cc(=O)n1CCN(Cc1ncc[nH]1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C23H25FN4O4/c1-31-23(30)22-18-6-10-27(15-20-25-8-9-26-20)11-12-28(18)21(29)14-19(22)32-13-7-16-4-2-3-5-17(16)24/h2-5,8-9,14H,6-7,10-13,15H2,1H3,(H,25,26)
• InChIKey: PZBLOWSTCXDFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-imidazol-2-ylmethyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-imidazol-2-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-imidazol-2-ylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.581322
• LogD (pH = 7.4): 1.3191952
• Log P: 1.3559829
• Molar Refractivity: 118.8182 cm^3
• Polarizability: 44.41002 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -3.95
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 7