2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide

• ChemBase ID: 830243
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(c(sc1C)CNCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1sc(nc1C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-16(24-13(3)20-11)9-18-10-17(23)19-8-14-4-6-15(7-5-14)21-12(2)22/h4-7,18H,8-10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: WBKBGKGEMIMPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide
• IUPAC Traditional name: 2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-{[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6166183
• LogD (pH = 7.4): 0.036865883
• Log P: 0.434162
• Molar Refractivity: 95.6098 cm^3
• Polarizability: 36.209965 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.42
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7