2-{[4-(2,4-difluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase ID: 361600
• Molecular Formular: C26H31F2N3O5
• Molecular Mass: 503.5382464
• Monoisotopic Mass: 503.22317755
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1ccc(cc1F)F)CC
• InChI: InChI=1S/C26H31F2N3O5/c1-4-29(5-2)25(33)17-36-21-14-30(13-18-6-9-20(35-3)10-7-18)24(32)16-31(15-21)26(34)22-11-8-19(27)12-23(22)28/h6-12,21H,4-5,13-17H2,1-3H3
• InChIKey: ZHQUHDDILHSLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4-difluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC Traditional name: 2-{[4-(2,4-difluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• Synonyms: 2-{[4-(2,4-difluorobenzoyl)-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.37245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9151121
• LogD (pH = 7.4): 1.9151121
• Log P: 1.9151121
• Molar Refractivity: 130.0807 cm^3
• Polarizability: 49.20654 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -1.81
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6