N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 562215
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: n1oc(cc1CNC(=O)c1cc2c(OCCC2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C18H22N2O3/c1-12(2)8-16-10-15(20-23-16)11-19-18(21)14-5-6-17-13(9-14)4-3-7-22-17/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,19,21)
• InChIKey: NQHKMAWQFNRPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9985087
• LogD (pH = 7.4): 2.99851
• Log P: 2.99851
• Molar Refractivity: 88.7626 cm^3
• Polarizability: 33.270424 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -4.29
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5