1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-(3-methoxyphenyl)azetidine

• ChemBase ID: 565610
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C19H22ClNO3/c1-22-16-6-4-5-13(10-16)17-7-8-21(17)12-14-9-15(20)11-18(23-2)19(14)24-3/h4-6,9-11,17H,7-8,12H2,1-3H3
• InChIKey: GWTHXNCXXAVYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-(3-methoxyphenyl)azetidine
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-(3-methoxyphenyl)azetidine
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-2-(3-methoxyphenyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.656505
• LogD (pH = 7.4): 3.6641164
• Log P: 3.7183485
• Molar Refractivity: 95.9743 cm^3
• Polarizability: 37.49396 Å^3
• Polar Surface Area: 30.93 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: 3.5
• LOG S: -3.72
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6