N-[3-(2-propoxyphenyl)propyl]oxolane-3-carboxamide

• ChemBase ID: 723315
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C(=O)(C1COCC1)NCCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)C1COCC1
• InChI: InChI=1S/C17H25NO3/c1-2-11-21-16-8-4-3-6-14(16)7-5-10-18-17(19)15-9-12-20-13-15/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H,18,19)
• InChIKey: VWPRHCSUYYVMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-propoxyphenyl)propyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[3-(2-propoxyphenyl)propyl]oxolane-3-carboxamide
• Synonyms: N-[3-(2-propoxyphenyl)propyl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.741426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5050943
• LogD (pH = 7.4): 2.5050943
• Log P: 2.5050943
• Molar Refractivity: 83.0627 cm^3
• Polarizability: 32.430447 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.31
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8