1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine

• ChemBase ID: 549149
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C19H21NO3/c1-13-7-8-14(2)18(9-13)19(21)20-11-17(12-20)23-16-6-4-5-15(10-16)22-3/h4-10,17H,11-12H2,1-3H3
• InChIKey: VUVYHUODCPLQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine
• Synonyms: 1-(2,5-dimethylbenzoyl)-3-(3-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6727014
• LogD (pH = 7.4): 3.6727016
• Log P: 3.6727016
• Molar Refractivity: 89.7288 cm^3
• Polarizability: 34.2718 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.56
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4