2,3-dichloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase ID: 865987
• Molecular Formular: C16H16Cl2N2O2
• Molecular Mass: 339.21644
• Monoisotopic Mass: 338.05888312
• SMILES: C(=O)(c1c(c(Cl)ccc1)Cl)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1Cl)Cl)C)c1ccccn1
• InChI: InChI=1S/C16H16Cl2N2O2/c1-20(14(10-22-2)13-8-3-4-9-19-13)16(21)11-6-5-7-12(17)15(11)18/h3-9,14H,10H2,1-2H3
• InChIKey: RMASIMVGQPSASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• IUPAC Traditional name: 2,3-dichloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• Synonyms: 2,3-dichloro-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.220235
• LogD (pH = 7.4): 3.232423
• Log P: 3.232581
• Molar Refractivity: 87.2617 cm^3
• Polarizability: 33.734894 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -2.61
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5