3-(2,6-dimethylphenoxy)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine

• ChemBase ID: 701504
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23NO4/c1-13-6-5-7-14(2)20(13)26-17-11-23(12-17)22(24)21-15(3)18-9-8-16(25-4)10-19(18)27-21/h5-10,17H,11-12H2,1-4H3
• InChIKey: LPQHKFUFDCWQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenoxy)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine
• IUPAC Traditional name: 3-(2,6-dimethylphenoxy)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)azetidine
• Synonyms: 3-(2,6-dimethylphenoxy)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2652473
• LogD (pH = 7.4): 4.2652473
• Log P: 4.2652473
• Molar Refractivity: 103.4886 cm^3
• Polarizability: 40.422577 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -4.45
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4