1-(1-benzofuran-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 396581
• Molecular Formular: C21H23FN2O
• Molecular Mass: 338.4185232
• Monoisotopic Mass: 338.17944159
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc3c(occ3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H23FN2O/c22-20-4-1-3-17(14-20)15-23-8-2-9-24(11-10-23)16-18-5-6-21-19(13-18)7-12-25-21/h1,3-7,12-14H,2,8-11,15-16H2
• InChIKey: OTXIOJBOYHHPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(1-benzofuran-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(1-benzofuran-5-ylmethyl)-4-(3-fluorobenzyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6831823
• LogD (pH = 7.4): 2.406713
• Log P: 3.8480203
• Molar Refractivity: 99.1863 cm^3
• Polarizability: 39.17969 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: 3.65
• LOG S: -3.78
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4