4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[1-(4-fluorophenyl)propan-2-yl]-1,4-diazepan-5-one

• ChemBase ID: 419908
• Molecular Formular: C22H24ClFN2O3
• Molecular Mass: 418.8889632
• Monoisotopic Mass: 418.14594854
• SMILES: N1(C(=O)CCN(C(Cc2ccc(F)cc2)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Fc1ccc(cc1)CC(N1CCN(C(=O)CC1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C22H24ClFN2O3/c1-15(10-16-2-4-18(24)5-3-16)25-7-6-22(27)26(9-8-25)13-17-11-20-21(12-19(17)23)29-14-28-20/h2-5,11-12,15H,6-10,13-14H2,1H3
• InChIKey: PZOHRHDNLPUCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[1-(4-fluorophenyl)propan-2-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[1-(4-fluorophenyl)propan-2-yl]-1,4-diazepan-5-one
• Synonyms: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[2-(4-fluorophenyl)-1-methylethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4806038
• LogD (pH = 7.4): 3.238278
• Log P: 3.8982127
• Molar Refractivity: 109.6058 cm^3
• Polarizability: 42.45005 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -1.6
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5