3-[2-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 410147
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCN1C(=O)OCC1)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCN1CCOC1=O
• InChI: InChI=1S/C20H21FN4O3/c1-14-5-6-18(28-14)19-15(12-22-7-8-24-9-10-27-20(24)26)13-25(23-19)17-4-2-3-16(21)11-17/h2-6,11,13,22H,7-10,12H2,1H3
• InChIKey: LWAQSSMWJVHTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[2-({[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21463284
• LogD (pH = 7.4): 1.3522265
• Log P: 2.7463038
• Molar Refractivity: 102.1338 cm^3
• Polarizability: 40.401318 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.69
• LOG S: -4.81
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7