2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 734075
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: c1(C(=O)N(C(C)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CC(N(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C16H18N2O5/c1-10(2)18(3)16(19)12-7-21-15(17-12)8-20-11-4-5-13-14(6-11)23-9-22-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: YMOKDOHEPXFGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-isopropyl-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-isopropyl-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6355647
• LogD (pH = 7.4): 1.6355647
• Log P: 1.6355647
• Molar Refractivity: 80.6043 cm^3
• Polarizability: 31.178679 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.84
• LOG S: -1.77
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4