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

• ChemBase ID: 636530
• Molecular Formular: C19H25FN2O
• Molecular Mass: 316.4130032
• Monoisotopic Mass: 316.19509165
• SMILES: c1(oc(c(c1)C)C)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H25FN2O/c1-15-12-19(23-16(15)2)14-22-9-3-8-21(10-11-22)13-17-4-6-18(20)7-5-17/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: CKDPJAQKBNPFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3718177
• LogD (pH = 7.4): 2.105336
• Log P: 3.4621263
• Molar Refractivity: 92.927 cm^3
• Polarizability: 35.172443 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -3.3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4