3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 609017
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: n1c(scc1CN(C(=O)CCc1cc(no1)O)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H17N3O3S/c1-20(16(22)8-7-14-9-15(21)19-23-14)10-13-11-24-17(18-13)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,21)
• InChIKey: ZUQYZGMWUYZXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-(3-hydroxy-5-isoxazolyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4796026
• LogD (pH = 7.4): 1.2692137
• Log P: 2.6050117
• Molar Refractivity: 101.7505 cm^3
• Polarizability: 35.00226 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.63
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6