4,4,4-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide

• ChemBase ID: 628058
• Molecular Formular: C15H18F3NO3
• Molecular Mass: 317.3035296
• Monoisotopic Mass: 317.1238781
• SMILES: O1c2c(CC(C1)CNC(=O)CCC(F)(F)F)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-12-4-2-3-11-7-10(9-22-14(11)12)8-19-13(20)5-6-15(16,17)18/h2-4,10H,5-9H2,1H3,(H,19,20)
• InChIKey: GHPYGEVLMVIEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• Synonyms: 4,4,4-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1594422
• LogD (pH = 7.4): 2.159441
• Log P: 2.1594422
• Molar Refractivity: 74.309 cm^3
• Polarizability: 28.098215 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.48
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6