2-(3-methoxyphenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine

• ChemBase ID: 404066
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H23NO3/c1-14-10-19-20(24-9-8-23-19)12-16(14)13-21-7-6-18(21)15-4-3-5-17(11-15)22-2/h3-5,10-12,18H,6-9,13H2,1-2H3
• InChIKey: GFFRLNAHEBNSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine
• Synonyms: 2-(3-methoxyphenyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3686216
• LogD (pH = 7.4): 3.043304
• Log P: 3.4562001
• Molar Refractivity: 94.2417 cm^3
• Polarizability: 36.67034 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.1
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4