N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 352593
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(c2c(ccc(c2)OC)F)oc1C
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(C1CC1)Cc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C22H27FN4O2/c1-13-19(14(2)26(4)25-13)11-27(16-6-7-16)12-21-15(3)29-22(24-21)18-10-17(28-5)8-9-20(18)23/h8-10,16H,6-7,11-12H2,1-5H3
• InChIKey: QWAOIRCKXFTMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7519532
• LogD (pH = 7.4): 2.9933836
• Log P: 3.0961974
• Molar Refractivity: 132.1872 cm^3
• Polarizability: 42.222965 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.79
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 6