6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 600476
• Molecular Formular: C23H27FN2O4
• Molecular Mass: 414.4698832
• Monoisotopic Mass: 414.19548557
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C23H27FN2O4/c1-29-17-23(28)26-14-21(30-16-19-8-5-9-20(24)12-19)13-25(22(27)15-26)11-10-18-6-3-2-4-7-18/h2-9,12,21H,10-11,13-17H2,1H3
• InChIKey: FGEDECLRNVWTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-4-(methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.26059
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.082911
• LogD (pH = 7.4): 2.082911
• Log P: 2.082911
• Molar Refractivity: 111.3542 cm^3
• Polarizability: 42.932137 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -2.47
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7