N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,4,4-trifluorobutanamide

• ChemBase ID: 642709
• Molecular Formular: C14H16F3NO2
• Molecular Mass: 287.2775496
• Monoisotopic Mass: 287.11331342
• SMILES: C(F)(F)(F)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H16F3NO2/c15-14(16,17)6-5-13(19)18-8-10-7-11-3-1-2-4-12(11)20-9-10/h1-4,10H,5-9H2,(H,18,19)
• InChIKey: QQLBJHZZDYGOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,4,4-trifluorobutanamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.953508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3171134
• LogD (pH = 7.4): 2.3171124
• Log P: 2.3171136
• Molar Refractivity: 67.8458 cm^3
• Polarizability: 25.534403 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -3.41
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5