N-[cyclopropyl(pyridin-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

• ChemBase ID: 454903
• Molecular Formular: C18H18Cl2N2O2
• Molecular Mass: 365.25372
• Monoisotopic Mass: 364.07453319
• SMILES: N(C(C1CC1)c1ncccc1)(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C18H18Cl2N2O2/c1-22(18(12-5-6-12)15-4-2-3-9-21-15)17(23)11-24-16-8-7-13(19)10-14(16)20/h2-4,7-10,12,18H,5-6,11H2,1H3
• InChIKey: DPJGEHXHEBDSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(pyridin-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
• IUPAC Traditional name: N-[cyclopropyl(pyridin-2-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide
• Synonyms: N-[cyclopropyl(2-pyridinyl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.04
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.9

JChem

• Molar Refractivity: 93.4518 cm^3
• Polarizability: 36.84908 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.523727
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.708827
• LogD (pH = 7.4): 3.7226832
• Log P: 3.722863