2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 627710
• Molecular Formular: C16H12Cl2N4O3
• Molecular Mass: 379.19748
• Monoisotopic Mass: 378.02864562
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1ccon1
• InChI: InChI=1S/C16H12Cl2N4O3/c17-12-2-1-3-13(18)10(12)6-14-19-8-11(16(24)21-14)15(23)20-7-9-4-5-25-22-9/h1-5,8H,6-7H2,(H,20,23)(H,19,21,24)
• InChIKey: ABMFDKMFGHHVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(isoxazol-3-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.847868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8475564
• LogD (pH = 7.4): 3.8474088
• Log P: 3.847559
• Molar Refractivity: 93.4801 cm^3
• Polarizability: 34.682354 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.35
• LOG S: -3.97
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 5