methyl 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]benzoate

• ChemBase ID: 340685
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C20H21NO4/c1-3-14-5-4-6-17(11-14)25-18-12-21(13-18)19(22)15-7-9-16(10-8-15)20(23)24-2/h4-11,18H,3,12-13H2,1-2H3
• InChIKey: UOBYUVUAZDUVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]benzoate
• Synonyms: methyl 4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.764997
• LogD (pH = 7.4): 3.764997
• Log P: 3.764997
• Molar Refractivity: 94.8507 cm^3
• Polarizability: 36.25547 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.34
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6