N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase ID: 520258
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1c(noc1CCC(=O)NCc1nc2c(o1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O4/c1-26-14-7-8-16-15(11-14)22-19(27-16)12-21-17(25)9-10-18-23-20(24-28-18)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,25)
• InChIKey: QRPJPDGYVFQUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• Synonyms: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.554807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7745824
• LogD (pH = 7.4): 2.7745807
• Log P: 2.7745836
• Molar Refractivity: 111.206 cm^3
• Polarizability: 39.898228 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.98
• LOG S: -4.5
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7