2-(2-chloro-4-fluorophenoxymethyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 661057
• Molecular Formular: C17H14ClFN4O4
• Molecular Mass: 392.7688632
• Monoisotopic Mass: 392.06876085
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H14ClFN4O4/c1-9-4-15(24)23-14(21-9)6-20-17(25)12-7-27-16(22-12)8-26-13-3-2-10(19)5-11(13)18/h2-5,7H,6,8H2,1H3,(H,20,25)(H,21,23,24)
• InChIKey: AZABRRDWNBECJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1562414
• LogD (pH = 7.4): 1.1489311
• Log P: 1.1563365
• Molar Refractivity: 94.4042 cm^3
• Polarizability: 35.096226 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.4
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 6