1-[1-(4-fluorophenyl)propan-2-yl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase ID: 536568
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: C1(=O)N(CCN(CC1)C(Cc1ccc(F)cc1)C)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H25FN2O2/c1-14(13-15-3-5-16(18)6-4-15)19-8-7-17(21)20(10-9-19)11-12-22-2/h3-6,14H,7-13H2,1-2H3
• InChIKey: AWLUQCSWUWKGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)propan-2-yl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)propan-2-yl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• Synonyms: 1-[2-(4-fluorophenyl)-1-methylethyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1233935
• LogD (pH = 7.4): 0.5829911
• Log P: 1.8994858
• Molar Refractivity: 85.465 cm^3
• Polarizability: 32.86939 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -0.72
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5