3-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 866155
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: N1(C(CN(C(=O)CN2C(=O)OCC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C20H28FN3O3/c1-15(2)18-13-23(19(25)14-24-10-11-27-20(24)26)9-3-8-22(18)12-16-4-6-17(21)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3
• InChIKey: HLXDKRKUDOKSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.372454
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5936461
• LogD (pH = 7.4): 1.1803788
• Log P: 2.0615475
• Molar Refractivity: 100.773 cm^3
• Polarizability: 38.98141 Å^3
• Polar Surface Area: 53.09 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: 2.62
• LOG S: -4.19
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5