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

• ChemBase ID: 460706
• Molecular Formular: C26H27F2N3O4
• Molecular Mass: 483.5070864
• Monoisotopic Mass: 483.1969628
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)F)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H27F2N3O4/c1-34-22-6-4-3-5-18(22)15-29-26(33)25-21-9-10-30(16-17-7-8-19(27)20(28)13-17)11-12-31(21)24(32)14-23(25)35-2/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,29,33)
• InChIKey: AGTZNYQADJQNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2171152
• LogD (pH = 7.4): 2.0969944
• Log P: 2.135162
• Molar Refractivity: 130.4108 cm^3
• Polarizability: 48.447266 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -4.72
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5