2-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,5-dimethyl-1H-indole

• ChemBase ID: 442537
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C1)OCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)COC1CN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H21FN2O2/c1-13-3-8-19-18(9-13)14(2)20(23-19)21(25)24-10-17(11-24)26-12-15-4-6-16(22)7-5-15/h3-9,17,23H,10-12H2,1-2H3
• InChIKey: ZISWPYICLFXSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3,5-dimethyl-1H-indole
• Synonyms: 2-({3-[(4-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3,5-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.741531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0252857
• LogD (pH = 7.4): 4.0252857
• Log P: 4.0252857
• Molar Refractivity: 99.5499 cm^3
• Polarizability: 38.46352 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.52
• LOG S: -3.92
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4