N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 441219
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H19N5O4/c24-17(19-9-16-20-18(25)22-21-16)15-8-14(27-23-15)10-26-13-6-5-11-3-1-2-4-12(11)7-13/h5-8H,1-4,9-10H2,(H,19,24)(H2,20,21,22,25)
• InChIKey: HJMCOZWZSHZFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8779958
• LogD (pH = 7.4): 1.8414562
• Log P: 1.8784857
• Molar Refractivity: 96.1451 cm^3
• Polarizability: 35.73417 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.36
• LOG S: -2.2
• Polar Surface Area: 125.9 Å^2
• Rotatable Bonds: 6