1-(1-benzofuran-2-carbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 569524
• Molecular Formular: C22H21FN2O4
• Molecular Mass: 396.4115432
• Monoisotopic Mass: 396.14853538
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CCOc2ccc(F)cc2)oc2c(c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H21FN2O4/c23-17-5-7-18(8-6-17)28-14-13-24-11-12-25(10-9-21(24)26)22(27)20-15-16-3-1-2-4-19(16)29-20/h1-8,15H,9-14H2
• InChIKey: URTAZBFUHPLAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-carbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-benzofuran-2-carbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-(1-benzofuran-2-ylcarbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3209949
• LogD (pH = 7.4): 2.3209949
• Log P: 2.3209949
• Molar Refractivity: 104.8476 cm^3
• Polarizability: 40.863224 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -3.32
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5