5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 588170
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(ncoc1CC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCc1ocnc1C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C17H20N2O4/c1-3-14-16(19-10-23-14)17(20)18-8-11-6-12-4-5-13(21-2)7-15(12)22-9-11/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,18,20)
• InChIKey: VRWQUIVDDFSXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.728176
• LogD (pH = 7.4): 1.728176
• Log P: 1.7281761
• Molar Refractivity: 84.9794 cm^3
• Polarizability: 32.22364 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: 1.89
• LOG S: -3.12
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5