1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)azetidine

• ChemBase ID: 826886
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H21NO4/c1-21-15-5-3-4-14(10-15)16-6-7-20(16)11-13-8-17(22-2)19-18(9-13)23-12-24-19/h3-5,8-10,16H,6-7,11-12H2,1-2H3
• InChIKey: QVJBUPYNIGHJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)azetidine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)azetidine
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxyphenyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3468378
• LogD (pH = 7.4): 2.7377226
• Log P: 2.8952086
• Molar Refractivity: 90.4732 cm^3
• Polarizability: 35.578785 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -3.03
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5