N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 865171
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)c1ncoc1C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)c1ncoc1C
• InChI: InChI=1S/C22H22N4O4/c1-13(2)30-18-7-5-6-17-19(18)21(24-22(27)20-14(3)29-12-23-20)25-26(17)15-8-10-16(28-4)11-9-15/h5-13H,1-4H3,(H,24,25,27)
• InChIKey: GIPUMVJTQOFLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.749609
• LogD (pH = 7.4): 3.748198
• Log P: 3.749628
• Molar Refractivity: 114.1753 cm^3
• Polarizability: 43.99176 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.47
• LOG S: -5.13
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6