N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 673832
• Molecular Formular: C17H21F2NO2
• Molecular Mass: 309.3509464
• Monoisotopic Mass: 309.15403536
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2NO2/c1-16(2)10-11(5-8-22-16)15(21)20-17(6-7-17)13-9-12(18)3-4-14(13)19/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: ZHRNPRFQWNCJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-[1-(2,5-difluorophenyl)cyclopropyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7107549
• LogD (pH = 7.4): 2.710751
• Log P: 2.7107553
• Molar Refractivity: 79.3165 cm^3
• Polarizability: 30.41496 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.12
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3