6-[(4-fluorophenyl)methoxy]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 491653
• Molecular Formular: C23H29FN2O4
• Molecular Mass: 416.4857632
• Monoisotopic Mass: 416.21113564
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccc(F)cc1)Cc1cc(c(cc1)OC)O)C(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CC(OCc2ccc(cc2)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H29FN2O4/c1-16(2)26-13-20(30-15-17-4-7-19(24)8-5-17)12-25(14-23(26)28)11-18-6-9-22(29-3)21(27)10-18/h4-10,16,20,27H,11-15H2,1-3H3
• InChIKey: CXCUHGUECLECDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methoxy]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(4-fluorophenyl)methoxy]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-isopropyl-1,4-diazepan-2-one
• Synonyms: 6-[(4-fluorobenzyl)oxy]-4-(3-hydroxy-4-methoxybenzyl)-1-isopropyl-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2081068
• LogD (pH = 7.4): 3.020344
• Log P: 3.0536234
• Molar Refractivity: 113.4861 cm^3
• Polarizability: 43.823875 Å^3
• Polar Surface Area: 62.24 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: 4.4
• LOG S: -2.75
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5