3-{[(2,4-dichloro-3-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 567442
• Molecular Formular: C14H19Cl2N3O2
• Molecular Mass: 332.22556
• Monoisotopic Mass: 331.08543222
• SMILES: C(=O)(Nc1c(c(c(cc1)Cl)C)Cl)N(C(CC(=O)NC)C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1Cl)C)Cl)C(CC(=O)NC)C
• InChI: InChI=1S/C14H19Cl2N3O2/c1-8(7-12(20)17-3)19(4)14(21)18-11-6-5-10(15)9(2)13(11)16/h5-6,8H,7H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: IWVKGZOKCQYMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,4-dichloro-3-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(2,4-dichloro-3-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[{[(2,4-dichloro-3-methylphenyl)amino]carbonyl}(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.061786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5945778
• LogD (pH = 7.4): 2.594569
• Log P: 2.594578
• Molar Refractivity: 85.9636 cm^3
• Polarizability: 32.356804 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4