N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase ID: 543947
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H25FN2O2/c1-22(2,27)11-10-15-4-6-16(7-5-15)21(26)25(3)14-19-13-17-12-18(23)8-9-20(17)24-19/h4-9,12-13,24,27H,10-11,14H2,1-3H3
• InChIKey: HFQJJDYGNYDSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.820208
• LogD (pH = 7.4): 3.8202083
• Log P: 3.8202083
• Molar Refractivity: 105.9517 cm^3
• Polarizability: 41.03404 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.63
• LOG S: -4.13
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6