3-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 852821
• Molecular Formular: C24H23F2N3O5
• Molecular Mass: 471.4533264
• Monoisotopic Mass: 471.16057729
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(c(F)ccc1)F)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H23F2N3O5/c1-33-19-13-21(31)29-10-9-28(20(30)12-15-4-2-6-17(25)23(15)26)8-7-18(29)22(19)24(32)27-14-16-5-3-11-34-16/h2-6,11,13H,7-10,12,14H2,1H3,(H,27,32)
• InChIKey: AODHYVLIDVPDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(2,3-difluorophenyl)acetyl]-N-(2-furylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6898402
• LogD (pH = 7.4): 0.6898398
• Log P: 0.689841
• Molar Refractivity: 120.719 cm^3
• Polarizability: 44.451275 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.82
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5