8-methoxy-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 826442
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: n1oc(cc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CC(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C19H24N2O4/c1-12(2)7-16-9-15(21-25-16)10-20-19(22)14-8-13-5-4-6-17(23-3)18(13)24-11-14/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22)
• InChIKey: GWZQRDNQVKZOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(5-isobutyl-3-isoxazolyl)methyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.475469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5619068
• LogD (pH = 7.4): 2.5619075
• Log P: 2.5619078
• Molar Refractivity: 94.0555 cm^3
• Polarizability: 36.094437 Å^3
• Polar Surface Area: 73.59 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: 2.28
• LOG S: -3.66
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6