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

• ChemBase ID: 408794
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H23N3O4/c1-2-16-10-18(27-23-16)12-22-21(25)20-11-19(28-24-20)13-26-17-8-7-14-5-3-4-6-15(14)9-17/h7-11H,2-6,12-13H2,1H3,(H,22,25)
• InChIKey: NLZGZWXESZPOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.5779407
• Molar Refractivity: 104.6891 cm^3
• Polarizability: 38.81216 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.888897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5779374
• LogD (pH = 7.4): 3.5779283

供应商提供(Chembridge)

• Log P: 3.65
• LOG S: -6.07
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1