3,3,3-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 698078
• Molecular Formular: C14H16F3NO3
• Molecular Mass: 303.2769496
• Monoisotopic Mass: 303.10822804
• SMILES: C(CC(=O)NCC1Cc2c(OC1)cc(cc2)OC)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c1-20-11-3-2-10-4-9(8-21-12(10)5-11)7-18-13(19)6-14(15,16)17/h2-3,5,9H,4,6-8H2,1H3,(H,18,19)
• InChIKey: HFAJUTLZWFHQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: 3,3,3-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.733447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8891367
• LogD (pH = 7.4): 1.8889471
• Log P: 1.8891392
• Molar Refractivity: 69.8572 cm^3
• Polarizability: 26.29005 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.45
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5