N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 670754
• Molecular Formular: C20H17FN2O2
• Molecular Mass: 336.3595832
• Monoisotopic Mass: 336.12740601
• SMILES: n1c2c(F)cccc2ccc1C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H17FN2O2/c21-16-6-3-5-14-9-11-17(23-19(14)16)20(24)22-12-15-10-8-13-4-1-2-7-18(13)25-15/h1-7,9,11,15H,8,10,12H2,(H,22,24)/t15-/m1/s1
• InChIKey: WBVQNCJEMXWKOG-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9220428
• LogD (pH = 7.4): 3.9220428
• Log P: 3.9220428
• Molar Refractivity: 91.9318 cm^3
• Polarizability: 36.26603 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.78
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3