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

• ChemBase ID: 736839
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C23H24N2O4/c1-15-7-8-18(11-16(15)2)28-14-19-12-21(25-29-19)23(26)24-13-22-20-6-4-3-5-17(20)9-10-27-22/h3-8,11-12,22H,9-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: OPGAKPJNFIECIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.145504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0887566
• LogD (pH = 7.4): 4.08875
• Log P: 4.088757
• Molar Refractivity: 110.7747 cm^3
• Polarizability: 41.63872 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: 4.01
• LOG S: -6.16
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6