N-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-2-methylphenyl}pentanamide

• ChemBase ID: 564887
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc(sc1C)C)CC(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-5-6-7-18(23)22-16-9-8-15(10-12(16)2)21-19(24)11-17-13(3)25-14(4)20-17/h8-10H,5-7,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: LORNZTADAUBMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-2-methylphenyl}pentanamide
• IUPAC Traditional name: N-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-2-methylphenyl}pentanamide
• Synonyms: N-(4-{[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]amino}-2-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.19452
• LogD (pH = 7.4): 4.199604
• Log P: 4.1996694
• Molar Refractivity: 103.7094 cm^3
• Polarizability: 38.273537 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.91
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7