3-(1H-1,3-benzodiazol-1-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one

• ChemBase ID: 503522
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-25-15-5-4-6-16(11-15)26-17-12-23(13-17)20(24)9-10-22-14-21-18-7-2-3-8-19(18)22/h2-8,11,14,17H,9-10,12-13H2,1H3
• InChIKey: GDYOUDFWEYBBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
• Synonyms: 1-{3-[3-(3-methoxyphenoxy)-1-azetidinyl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9090757
• LogD (pH = 7.4): 2.2068949
• Log P: 2.213206
• Molar Refractivity: 96.9814 cm^3
• Polarizability: 38.960476 Å^3
• Polar Surface Area: 56.59 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: 2.34
• LOG S: -3.76
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6