1-methyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-indole

• ChemBase ID: 357553
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C21H22N2O2/c1-15-5-3-4-6-18(15)14-25-19-12-23(13-19)21(24)17-8-7-16-9-10-22(2)20(16)11-17/h3-11,19H,12-14H2,1-2H3
• InChIKey: GWXRIBAJPXEKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 1-methyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}indole
• Synonyms: 1-methyl-6-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6728373
• LogD (pH = 7.4): 3.6728375
• Log P: 3.6728375
• Molar Refractivity: 99.3115 cm^3
• Polarizability: 38.83532 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -4.01
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4