1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine

• ChemBase ID: 744894
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H25NO2/c1-23-19-8-4-7-17(12-19)20-9-10-22(20)14-18-11-15-5-3-6-16(15)13-21(18)24-2/h4,7-8,11-13,20H,3,5-6,9-10,14H2,1-2H3
• InChIKey: CSRRHXKITRHTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine
• Synonyms: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-methoxyphenyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2350743
• LogD (pH = 7.4): 3.8938065
• Log P: 4.2796607
• Molar Refractivity: 97.5875 cm^3
• Polarizability: 37.77461 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -3.86
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5