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

• ChemBase ID: 762719
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: C(=O)(c1c(NC(=O)Cc2nc(sc2)C)cccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H21N3O2S/c1-3-15-8-4-6-10-18(15)24-21(26)17-9-5-7-11-19(17)23-20(25)12-16-13-27-14(2)22-16/h4-11,13H,3,12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: LUKSCGQNBMKXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]benzamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]benzamide
• Synonyms: N-(2-ethylphenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.261522
• LogD (pH = 7.4): 4.262857
• Log P: 4.262879
• Molar Refractivity: 110.0957 cm^3
• Polarizability: 40.550022 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -4.36
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6