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

• ChemBase ID: 660363
• Molecular Formular: C22H24ClFN2O3
• Molecular Mass: 418.8889632
• Monoisotopic Mass: 418.14594854
• SMILES: N1(C(=O)CCN(C(Cc2c(F)cccc2)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(N1CCC(=O)N(CC1)Cc1cc2OCOc2cc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C22H24ClFN2O3/c1-15(10-16-4-2-3-5-19(16)24)25-7-6-22(27)26(9-8-25)13-17-11-20-21(12-18(17)23)29-14-28-20/h2-5,11-12,15H,6-10,13-14H2,1H3
• InChIKey: SEFFOPUJLQTDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.64
• LOG S: -1.61
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 109.6058 cm^3
• Polarizability: 42.451748 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8531549
• LogD (pH = 7.4): 3.5120683
• Log P: 3.8982127