N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide

• ChemBase ID: 411884
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: n1cc(C(NCC(=O)Nc2cc(c(cc2)Cl)C)C)ccc1C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNC(c1ccc(nc1)C)C
• InChI: InChI=1S/C17H20ClN3O/c1-11-8-15(6-7-16(11)18)21-17(22)10-20-13(3)14-5-4-12(2)19-9-14/h4-9,13,20H,10H2,1-3H3,(H,21,22)
• InChIKey: OHKPYJVWAWRPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide
• Synonyms: N-(4-chloro-3-methylphenyl)-2-{[1-(6-methylpyridin-3-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.521418
• LogD (pH = 7.4): 2.2568903
• Log P: 2.8916187
• Molar Refractivity: 90.3673 cm^3
• Polarizability: 34.49651 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -3.0
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5