3-butanamido-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 321729
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1c(scc1CC)CCNC(=O)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCc1scc(n1)CC
• InChI: InChI=1S/C18H23N3O2S/c1-3-6-16(22)20-15-8-5-7-13(11-15)18(23)19-10-9-17-21-14(4-2)12-24-17/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: YZIBLRFDGJOFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9554827
• LogD (pH = 7.4): 2.955725
• Log P: 2.955728
• Molar Refractivity: 97.1898 cm^3
• Polarizability: 36.387627 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.03
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8