1,4-dimethyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 794862
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H22N2O2/c1-14-8-6-9-18-17(14)11-19(22(18)3)21(24)23-12-16(13-23)25-20-10-5-4-7-15(20)2/h4-11,16H,12-13H2,1-3H3
• InChIKey: QIJNUSMQMLKZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.072812
• LogD (pH = 7.4): 4.072812
• Log P: 4.072812
• Molar Refractivity: 99.1263 cm^3
• Polarizability: 38.749725 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -3.85
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3