2-{[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase ID: 523665
• Molecular Formular: C15H23ClN2O3
• Molecular Mass: 314.80772
• Monoisotopic Mass: 314.13972029
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: COc1c(CN(C(C(=O)N(C)C)C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C15H23ClN2O3/c1-10(15(19)17(2)3)18(4)9-11-7-12(16)8-13(20-5)14(11)21-6/h7-8,10H,9H2,1-6H3
• InChIKey: YISFYLNPJNWFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-{[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• Synonyms: 2-[(5-chloro-2,3-dimethoxybenzyl)(methyl)amino]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86944747
• LogD (pH = 7.4): 1.8413181
• Log P: 1.8905017
• Molar Refractivity: 84.526 cm^3
• Polarizability: 32.870865 Å^3
• Polar Surface Area: 42.01 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: 2.36
• LOG S: -3.51
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6