N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 440076
• Molecular Formular: C22H19N7O3
• Molecular Mass: 429.43136
• Monoisotopic Mass: 429.1549375
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H19N7O3/c1-27(12-17-11-24-21-4-2-3-9-28(17)21)22(30)20-10-19(32-26-20)13-31-18-7-5-16(6-8-18)29-15-23-14-25-29/h2-11,14-15H,12-13H2,1H3
• InChIKey: PYJQRLPVRSUTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.69969237
• LogD (pH = 7.4): 1.3129193
• Log P: 1.3385136
• Molar Refractivity: 118.8574 cm^3
• Polarizability: 43.71895 Å^3
• Polar Surface Area: 103.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 1.74
• LOG S: -3.67
• Polar Surface Area: 103.58 Å^2
• Rotatable Bonds: 7