2,3-difluoro-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase ID: 394244
• Molecular Formular: C19H18F2N2O
• Molecular Mass: 328.3558264
• Monoisotopic Mass: 328.13871965
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(c(F)ccc1)F)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cccc(c2F)F)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H18F2N2O/c1-10-7-13(18-15(8-10)11(2)12(3)23-18)9-22-19(24)14-5-4-6-16(20)17(14)21/h4-8,23H,9H2,1-3H3,(H,22,24)
• InChIKey: AHZXHPZJKDBAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC Traditional name: 2,3-difluoro-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• Synonyms: 2,3-difluoro-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.647311
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.382605
• LogD (pH = 7.4): 4.382603
• Log P: 4.382605
• Molar Refractivity: 91.3971 cm^3
• Polarizability: 34.386997 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.09
• LOG S: -5.09
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3