N-[(2,4-dichloro-6-methylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase ID: 401882
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: C1(C(=O)NCc2c(cc(cc2C)Cl)Cl)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO2/c1-9-5-10(15)6-12(16)11(9)7-17-13(18)14(3-4-14)8-19-2/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: PJGTVCDKWRMECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichloro-6-methylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(2,4-dichloro-6-methylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• Synonyms: N-(2,4-dichloro-6-methylbenzyl)-1-(methoxymethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.89302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3375375
• LogD (pH = 7.4): 3.3375373
• Log P: 3.3375375
• Molar Refractivity: 77.0521 cm^3
• Polarizability: 29.941015 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.47
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5