N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 675557
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-2-5-14-9-15(19-22-14)17(20)18-10-12-8-13-6-3-4-7-16(13)21-11-12/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3,(H,18,20)
• InChIKey: OETZFCPVCJSCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-propylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7530699
• LogD (pH = 7.4): 2.7530663
• Log P: 2.75307
• Molar Refractivity: 83.8498 cm^3
• Polarizability: 31.52265 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: 2.59
• LOG S: -3.6
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5