N-tert-butyl-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methylbenzamide

• ChemBase ID: 492800
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C(=O)(c1c(c(NC(=O)CCc2cc(no2)O)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCc1onc(c1)O
• InChI: InChI=1S/C18H23N3O4/c1-11-13(17(24)20-18(2,3)4)6-5-7-14(11)19-15(22)9-8-12-10-16(23)21-25-12/h5-7,10H,8-9H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: PPHDZLVJKYHCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methylbenzamide
• Synonyms: N-(tert-butyl)-3-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9695067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4258196
• LogD (pH = 7.4): 1.2152978
• Log P: 2.5510933
• Molar Refractivity: 96.8337 cm^3
• Polarizability: 35.242718 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.03
• LOG S: -2.6
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6