3-[(2,4-difluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 467094
• Molecular Formular: C24H27F2N5O3
• Molecular Mass: 471.4996864
• Monoisotopic Mass: 471.20819619
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)F)F)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2N5O3/c1-34-21-14-22(32)31-12-11-29(15-17-3-4-18(25)13-19(17)26)9-5-20(31)23(21)24(33)28-6-2-8-30-10-7-27-16-30/h3-4,7,10,13-14,16H,2,5-6,8-9,11-12,15H2,1H3,(H,28,33)
• InChIKey: IEHCZWDOJQOSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2,4-difluorobenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516703
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7735354
• LogD (pH = 7.4): 0.4401869
• Log P: 0.53524685
• Molar Refractivity: 126.1409 cm^3
• Polarizability: 46.468067 Å^3
• Polar Surface Area: 79.7 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: 1.86
• LOG S: -4.53
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 7