1-(2-methyl-1-benzofuran-5-carbonyl)-3-(3-methylphenoxy)azetidine

• ChemBase ID: 359869
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H19NO3/c1-13-4-3-5-17(8-13)24-18-11-21(12-18)20(22)15-6-7-19-16(10-15)9-14(2)23-19/h3-10,18H,11-12H2,1-2H3
• InChIKey: OSJIUWNZIGDNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)-3-(3-methylphenoxy)azetidine
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)-3-(3-methylphenoxy)azetidine
• Synonyms: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-(3-methylphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.675636
• LogD (pH = 7.4): 3.675636
• Log P: 3.675636
• Molar Refractivity: 92.2152 cm^3
• Polarizability: 36.13707 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -4.18
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3