ethyl 6-methyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine-4-carboxylate

• ChemBase ID: 423097
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(noc2CCN(c2nc(C(=O)OCC)cc(n2)C)C1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-3-26-19(25)16-11-13(2)21-20(22-16)24-10-9-17-15(12-24)18(23-27-17)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: WBPIASWOAKSLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-methyl-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine-4-carboxylate
• Synonyms: ethyl 6-methyl-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3669264
• LogD (pH = 7.4): 3.3673477
• Log P: 3.3673532
• Molar Refractivity: 102.2066 cm^3
• Polarizability: 38.957294 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 3.15
• LOG S: -4.89