2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 356595
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O2/c1-22-17-6-3-7-18(11-17)23-19-13-21(14-19)12-16-5-2-4-15(10-16)8-9-20/h2-7,10-11,19H,8-9,12-14,20H2,1H3
• InChIKey: YGSBBXVGKLJCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6271665
• LogD (pH = 7.4): 0.30740583
• Log P: 2.7036927
• Molar Refractivity: 92.5457 cm^3
• Polarizability: 36.428085 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 7