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

• ChemBase ID: 747741
• Molecular Formular: C16H19F4NO4
• Molecular Mass: 365.3199728
• Monoisotopic Mass: 365.12502097
• SMILES: C(C(F)F)(F)(F)COCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H19F4NO4/c1-23-12-4-2-3-11-5-10(7-25-14(11)12)6-21-13(22)8-24-9-16(19,20)15(17)18/h2-4,10,15H,5-9H2,1H3,(H,21,22)
• InChIKey: IDANNWOIBGJPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.115359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.817033
• LogD (pH = 7.4): 1.8170323
• Log P: 1.8170332
• Molar Refractivity: 79.9796 cm^3
• Polarizability: 30.544296 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.94
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8