5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 519385
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H21N3O2/c1-3-14-6-4-5-7-19(14)25-16-11-23(12-16)20(24)15-8-9-18-17(10-15)21-13-22(18)2/h4-10,13,16H,3,11-12H2,1-2H3
• InChIKey: YUFFNZIDMILCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,3-benzodiazole
• Synonyms: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2009926
• LogD (pH = 7.4): 3.2704704
• Log P: 3.2714543
• Molar Refractivity: 96.6326 cm^3
• Polarizability: 37.919094 Å^3
• Polar Surface Area: 47.36 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: 1.94
• LOG S: -3.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4