4-acetamido-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase ID: 691831
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1c(csc1C)CNC(=O)c1cc(c(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C15H17N3O2S/c1-9-6-12(4-5-14(9)17-10(2)19)15(20)16-7-13-8-21-11(3)18-13/h4-6,8H,7H2,1-3H3,(H,16,20)(H,17,19)
• InChIKey: JYICNTQDZPJIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-acetamido-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• Synonyms: 4-(acetylamino)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3855025
• LogD (pH = 7.4): 1.3864838
• Log P: 1.3864964
• Molar Refractivity: 83.6768 cm^3
• Polarizability: 30.807684 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -2.77
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4