3-{[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 831737
• Molecular Formular: C15H23ClN2O3
• Molecular Mass: 314.80772
• Monoisotopic Mass: 314.13972029
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(Cl)c(cc1OC)OC)C)C
• InChI: InChI=1S/C15H23ClN2O3/c1-10(6-15(19)17-2)18(3)9-11-7-12(16)14(21-5)8-13(11)20-4/h7-8,10H,6,9H2,1-5H3,(H,17,19)
• InChIKey: QVSABXWIMZYQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[(5-chloro-2,4-dimethoxybenzyl)(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8531971
• LogD (pH = 7.4): 0.9205523
• Log P: 1.7516493
• Molar Refractivity: 84.2536 cm^3
• Polarizability: 32.88672 Å^3
• Polar Surface Area: 50.8 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: 1.81
• LOG S: -3.04
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7