methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 410759
• Molecular Formular: C23H19F3N2O5S
• Molecular Mass: 492.4675696
• Monoisotopic Mass: 492.09667738
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc(c(c1)F)F)F)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C23H19F3N2O5S/c1-32-23(31)21-18-2-4-27(22(30)14-8-16(25)17(26)9-15(14)24)5-6-28(18)20(29)10-19(21)33-11-13-3-7-34-12-13/h3,7-10,12H,2,4-6,11H2,1H3
• InChIKey: PPMBWAXYQQMUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-(3-thienylmethoxy)-3-(2,4,5-trifluorobenzoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5350668
• LogD (pH = 7.4): 2.5350668
• Log P: 2.5350668
• Molar Refractivity: 119.6491 cm^3
• Polarizability: 43.583096 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -5.88
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5