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

• ChemBase ID: 498842
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H24N2O3/c1-13-8-14(2)20-19(9-13)15(3)21(23-20)22(25)24-11-18(12-24)27-17-7-5-6-16(10-17)26-4/h5-10,18,23H,11-12H2,1-4H3
• InChIKey: OFZYTACQNJNEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.204886
• LogD (pH = 7.4): 4.204886
• Log P: 4.204886
• Molar Refractivity: 105.734 cm^3
• Polarizability: 41.252083 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.95
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4