N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 610519
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(nc(sc1)CCC)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H18N4OS/c1-3-6-14-18-13(9-22-14)16(21)17-10(2)15-19-11-7-4-5-8-12(11)20-15/h4-5,7-10H,3,6H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: JYHHJDXIYSVNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.402055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9034858
• LogD (pH = 7.4): 3.0114155
• Log P: 3.0130365
• Molar Refractivity: 85.8821 cm^3
• Polarizability: 33.980286 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.65
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5