N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 781667
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-5-8-18-23-16(12-25(18)11-13)20(26)22-10-19-24-15-9-14(21(2,3)4)6-7-17(15)27-19/h5-9,11-12H,10H2,1-4H3,(H,22,26)
• InChIKey: VAIIBCRPEXHXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4134
• LogD (pH = 7.4): 3.4223375
• Log P: 3.422453
• Molar Refractivity: 103.8513 cm^3
• Polarizability: 40.10557 Å^3
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -6.62
• Polar Surface Area: 72.43 Å^2
• Rotatable Bonds: 4