5-(2,6-difluorophenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 698696
• Molecular Formular: C21H20F2N4O3
• Molecular Mass: 414.4053064
• Monoisotopic Mass: 414.15034696
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H20F2N4O3/c1-12-14-5-2-3-8-17(14)26-19(25-12)10-24-21(28)18-9-13(30-27-18)11-29-20-15(22)6-4-7-16(20)23/h4,6-7,9H,2-3,5,8,10-11H2,1H3,(H,24,28)
• InChIKey: WLCLTMFUJRBOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.951038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3017526
• LogD (pH = 7.4): 3.3018763
• Log P: 3.3018892
• Molar Refractivity: 104.9267 cm^3
• Polarizability: 38.663773 Å^3
• Polar Surface Area: 90.14 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: 2.99
• LOG S: -6.43
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6