N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 841371
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H19N3O4/c1-10(2)6-11-7-15(24-20-11)17(21)18-9-16-19-13-8-12(22-3)4-5-14(13)23-16/h4-5,7-8,10H,6,9H2,1-3H3,(H,18,21)
• InChIKey: PKPZBECWXMNQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8821876
• LogD (pH = 7.4): 1.8821207
• Log P: 1.8821903
• Molar Refractivity: 86.7885 cm^3
• Polarizability: 33.913002 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.35
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6