N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 770600
• Molecular Formular: C20H20F2N4O2
• Molecular Mass: 386.3952064
• Monoisotopic Mass: 386.15543234
• SMILES: c1(c(Oc2c(CNC(=O)CCn3c(ncc3)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H20F2N4O2/c1-13-5-6-16(19(22)18(13)21)28-20-15(4-3-8-24-20)12-25-17(27)7-10-26-11-9-23-14(26)2/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,25,27)
• InChIKey: CJAPKPSCXCICGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7210926
• LogD (pH = 7.4): 2.489901
• Log P: 2.7336168
• Molar Refractivity: 100.3371 cm^3
• Polarizability: 37.66889 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -5.52
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7