3-{imidazo[1,2-a]pyridin-2-yl}-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]propanamide

• ChemBase ID: 501539
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n12c(nc(c1)CCC(=O)NCc1nc3c(o1)cccc3C)cccc2
• Canonical SMILES: O=C(NCc1nc2c(o1)cccc2C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H18N4O2/c1-13-5-4-6-15-19(13)22-18(25-15)11-20-17(24)9-8-14-12-23-10-3-2-7-16(23)21-14/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)
• InChIKey: AGGBWVRWEBLFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]propanamide
• Synonyms: 3-imidazo[1,2-a]pyridin-2-yl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.991347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0508168
• LogD (pH = 7.4): 1.7628232
• Log P: 1.7901963
• Molar Refractivity: 93.786 cm^3
• Polarizability: 36.71119 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -4.16