2-{[1-(4-chlorophenyl)ethyl]amino}-N-(2,3-dimethylphenyl)acetamide

• ChemBase ID: 551802
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: c1(NC(=O)CNC(c2ccc(cc2)Cl)C)c(c(ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H21ClN2O/c1-12-5-4-6-17(13(12)2)21-18(22)11-20-14(3)15-7-9-16(19)10-8-15/h4-10,14,20H,11H2,1-3H3,(H,21,22)
• InChIKey: SVAYMCZZWPVRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-chlorophenyl)ethyl]amino}-N-(2,3-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-{[1-(4-chlorophenyl)ethyl]amino}-N-(2,3-dimethylphenyl)acetamide
• Synonyms: 2-{[1-(4-chlorophenyl)ethyl]amino}-N-(2,3-dimethylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.655861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9196218
• LogD (pH = 7.4): 3.6504679
• Log P: 4.4913425
• Molar Refractivity: 92.9739 cm^3
• Polarizability: 35.400337 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -4.75
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5