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

• ChemBase ID: 362412
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccc(F)cc1)Cc1ccc(cc1)O)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CN1CC(OCc2ccc(cc2)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H27FN2O3/c1-16(2)25-13-21(28-15-18-3-7-19(23)8-4-18)12-24(14-22(25)27)11-17-5-9-20(26)10-6-17/h3-10,16,21,26H,11-15H2,1-2H3
• InChIKey: YSVKZPANQWVUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.859221
• LogD (pH = 7.4): 3.1031024
• Log P: 3.2112947
• Molar Refractivity: 107.0229 cm^3
• Polarizability: 41.291096 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -2.99
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5