{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase ID: 831820
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H22F2N4O/c1-12-8-17-18(9-13(12)2)26-20(25-17)11-28(4)10-19-14(3)29-22(27-19)15-6-5-7-16(23)21(15)24/h5-9H,10-11H2,1-4H3,(H,25,26)
• InChIKey: QNHJMWQBSJGAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC Traditional name: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• Synonyms: 1-[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.960404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8589447
• LogD (pH = 7.4): 4.537748
• Log P: 4.5584817
• Molar Refractivity: 118.4045 cm^3
• Polarizability: 42.135944 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -5.53
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5