4-[(4-fluorophenyl)methyl]-1-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 488361
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc(O)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cccc(c1)O)C
• InChI: InChI=1S/C22H27FN2O2/c1-16(2)21-15-24(13-18-4-3-5-20(26)12-18)11-10-22(27)25(21)14-17-6-8-19(23)9-7-17/h3-9,12,16,21,26H,10-11,13-15H2,1-2H3
• InChIKey: DCRDUSBZBFZHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-[(3-hydroxyphenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1-[(3-hydroxyphenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-1-(3-hydroxybenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6029986
• LogD (pH = 7.4): 3.346482
• Log P: 3.7902641
• Molar Refractivity: 105.2556 cm^3
• Polarizability: 40.591263 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.34
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5