N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 782189
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H20N2O3S/c1-10(2)14-6-13(17-20-14)15(19)16-7-12(8-18)5-11-3-4-21-9-11/h3-4,6,9-10,12,18H,5,7-8H2,1-2H3,(H,16,19)
• InChIKey: IHNVUCHIEJSBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-5-isopropylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0930102
• LogD (pH = 7.4): 2.0930064
• Log P: 2.0930104
• Molar Refractivity: 82.6243 cm^3
• Polarizability: 30.894188 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.63
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 7