methyl N-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 326695
• Molecular Formular: C15H20FN3O3
• Molecular Mass: 309.3360032
• Monoisotopic Mass: 309.14886974
• SMILES: N1(C(=O)CNC(=O)OC)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3O3/c1-22-15(21)17-11-14(20)19-8-2-7-18(9-10-19)13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3,(H,17,21)
• InChIKey: JRIOKOHDLOBKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8482364
• LogD (pH = 7.4): 0.87166584
• Log P: 0.87197316
• Molar Refractivity: 80.3168 cm^3
• Polarizability: 30.178715 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.55
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4