N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 683642
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-21(2,27)11-9-14-3-5-15(6-4-14)20(26)23-12-10-19-24-17-8-7-16(22)13-18(17)25-19/h3-8,13,27H,9-12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: VFQOXOHUQSWNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404695
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9075897
• LogD (pH = 7.4): 3.1694062
• Log P: 3.1742065
• Molar Refractivity: 103.0279 cm^3
• Polarizability: 40.149685 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.01
• LOG S: -4.46
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7