N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 376718
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: n1c(csc1C)C(NC(=O)C1ON=C(C1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NC(c1csc(n1)C)C
• InChI: InChI=1S/C21H21N3O2S/c1-13(19-12-27-14(2)23-19)22-21(25)20-11-17(24-26-20)10-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,12-13,20H,10-11H2,1-2H3,(H,22,25)
• InChIKey: XLIFKEIMTZJMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.71127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.513082
• LogD (pH = 7.4): 3.51904
• Log P: 3.5191185
• Molar Refractivity: 104.5934 cm^3
• Polarizability: 41.740112 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.93
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 5