3-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 490545
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C1(C(=O)NC2c3c(CCC2)cccc3)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c24-21(22-19-12-6-10-16-9-4-5-11-18(16)19)20-14-17(23-25-20)13-15-7-2-1-3-8-15/h1-5,7-9,11,19-20H,6,10,12-14H2,(H,22,24)
• InChIKey: MUKJFJMQGHGIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-benzyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.075579
• LogD (pH = 7.4): 4.0862036
• Log P: 4.086341
• Molar Refractivity: 96.7042 cm^3
• Polarizability: 37.58764 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.61
• LOG S: -4.58
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4