1-[(5-chlorofuran-2-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase ID: 358232
• Molecular Formular: C16H18ClFN2O
• Molecular Mass: 308.7783232
• Monoisotopic Mass: 308.10916911
• SMILES: c1(oc(cc1)CN1CCN(c2ccc(cc2)F)CCC1)Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C16H18ClFN2O/c17-16-7-6-15(21-16)12-19-8-1-9-20(11-10-19)14-4-2-13(18)3-5-14/h2-7H,1,8-12H2
• InChIKey: KYWMDMNHYPYLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorofuran-2-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-chlorofuran-2-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• Synonyms: 1-[(5-chloro-2-furyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1369798
• LogD (pH = 7.4): 2.8153293
• Log P: 3.234846
• Molar Refractivity: 83.4279 cm^3
• Polarizability: 31.401207 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.57
• LOG S: -3.49
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3