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

• ChemBase ID: 341930
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: C1(C(=O)N(Cc2ncsc2)C)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N(Cc1cscn1)C)C1ON=C(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H19N3O2S/c1-23(11-17-12-26-13-21-17)20(24)19-10-16(22-25-19)9-15-7-4-6-14-5-2-3-8-18(14)15/h2-8,12-13,19H,9-11H2,1H3
• InChIKey: WTUGNJATQSXNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356569
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0468836
• LogD (pH = 7.4): 3.0509138
• Log P: 3.0509655
• Molar Refractivity: 100.5555 cm^3
• Polarizability: 39.980057 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.13
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 5