3,5,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 546748
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H24N2O2/c1-13-6-5-7-17(9-13)26-18-11-24(12-18)22(25)21-16(4)19-10-14(2)8-15(3)20(19)23-21/h5-10,18,23H,11-12H2,1-4H3
• InChIKey: XXJPRPWUAFGXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5,7-trimethyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-indole
• Synonyms: 3,5,7-trimethyl-2-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8759785
• LogD (pH = 7.4): 4.8759785
• Log P: 4.8759785
• Molar Refractivity: 104.312 cm^3
• Polarizability: 40.518173 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.41
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3