N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 514307
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc(no1)C(C)C)c1cscc1
• Canonical SMILES: O=C(NCc1onc(c1)C(C)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C16H18N4O3S/c1-10(2)13-7-12(23-20-13)8-17-14(21)3-4-15-18-19-16(22-15)11-5-6-24-9-11/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)
• InChIKey: BIAYQPFZELPPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.065422 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.06839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5084682
• LogD (pH = 7.4): 1.5084697
• Log P: 1.5084707
• Molar Refractivity: 100.9689 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -4.67