N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 383712
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-18-9-5-8-16-10-14(13-26-20(16)18)11-22-21(24)17-12-23-27-19(17)15-6-3-2-4-7-15/h2-9,12,14H,10-11,13H2,1H3,(H,22,24)
• InChIKey: FVGVPHJPOXILGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-phenylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.86012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6101222
• LogD (pH = 7.4): 2.6101224
• Log P: 2.6101224
• Molar Refractivity: 101.424 cm^3
• Polarizability: 39.531227 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.17
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5