4-(4-ethoxy-3-methylphenyl)-N-[1-(furan-2-yl)ethyl]butanamide

• ChemBase ID: 777840
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(occc1)C(NC(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC(c1ccco1)C
• InChI: InChI=1S/C19H25NO3/c1-4-22-17-11-10-16(13-14(17)2)7-5-9-19(21)20-15(3)18-8-6-12-23-18/h6,8,10-13,15H,4-5,7,9H2,1-3H3,(H,20,21)
• InChIKey: XXJGNIRVBQSYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-N-[1-(furan-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-N-[1-(furan-2-yl)ethyl]butanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-N-[1-(2-furyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.221817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8307178
• LogD (pH = 7.4): 3.830717
• Log P: 3.8307178
• Molar Refractivity: 90.9618 cm^3
• Polarizability: 35.16233 Å^3
• Polar Surface Area: 51.47 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: 3.86
• LOG S: -4.79
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 8