N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 432819
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H22FN3O2/c1-17(2)10-11(6-8-23-17)16(22)19-7-5-15-20-13-4-3-12(18)9-14(13)21-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LDUFALRNYPJVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5085391
• LogD (pH = 7.4): 1.7703573
• Log P: 1.7751577
• Molar Refractivity: 84.9362 cm^3
• Polarizability: 33.889053 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -4.19
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4