[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase ID: 823834
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(CCCC1OCCC1)C
• Canonical SMILES: COc1c(CN(CCCC2CCCO2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H26ClNO3/c1-19(8-4-6-15-7-5-9-22-15)12-13-10-14(18)11-16(20-2)17(13)21-3/h10-11,15H,4-9,12H2,1-3H3
• InChIKey: CCPSZFHLBJGEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC Traditional name: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• Synonyms: (5-chloro-2,3-dimethoxybenzyl)methyl[3-(tetrahydrofuran-2-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51395833
• LogD (pH = 7.4): 2.2872653
• Log P: 3.1992562
• Molar Refractivity: 90.0966 cm^3
• Polarizability: 35.29185 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.49
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 8