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

• ChemBase ID: 329033
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-21-18(23-22-12)10-20-19(25)17-9-16(27-24-17)11-26-15-7-6-13-4-2-3-5-14(13)8-15/h6-9H,2-5,10-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: YJIIEKCPAZMVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-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-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-methyl-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: 9.044604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.679962
• LogD (pH = 7.4): 2.6709569
• Log P: 2.680418
• Molar Refractivity: 100.9641 cm^3
• Polarizability: 36.92838 Å^3
• Polar Surface Area: 105.93 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: 1.42
• LOG S: -3.08
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6