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

• ChemBase ID: 789297
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c24-21(22-12-19-17-9-5-4-6-15(17)10-11-25-19)18-13-27-20(23-18)14-26-16-7-2-1-3-8-16/h1-9,13,19H,10-12,14H2,(H,22,24)
• InChIKey: SZBXBJWCPHMKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.11123 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.180149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7924254
• LogD (pH = 7.4): 2.792419
• Log P: 2.7924254
• Molar Refractivity: 99.4092 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.7