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

• ChemBase ID: 657895
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: N1(C(CN(C(=O)C(OC)(C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H29FN2O3/c1-14(2)17-13-22(19(25)20(3,4)26-5)11-10-18(24)23(17)12-15-6-8-16(21)9-7-15/h6-9,14,17H,10-13H2,1-5H3
• InChIKey: DRXNEKIZPJSQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5995982
• LogD (pH = 7.4): 2.5995984
• Log P: 2.5995984
• Molar Refractivity: 98.5939 cm^3
• Polarizability: 38.170216 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.16
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5