N-(5-cyano-1,3-thiazol-2-yl)-3-[(diethylamino)methyl]benzamide

• ChemBase ID: 747706
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(NC(=O)c2cc(CN(CC)CC)ccc2)ncc(s1)C#N
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ncc(s1)C#N)CC
• InChI: InChI=1S/C16H18N4OS/c1-3-20(4-2)11-12-6-5-7-13(8-12)15(21)19-16-18-10-14(9-17)22-16/h5-8,10H,3-4,11H2,1-2H3,(H,18,19,21)
• InChIKey: RQCIKBGSOJLBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyano-1,3-thiazol-2-yl)-3-[(diethylamino)methyl]benzamide
• IUPAC Traditional name: N-(5-cyano-1,3-thiazol-2-yl)-3-[(diethylamino)methyl]benzamide
• Synonyms: N-(5-cyano-1,3-thiazol-2-yl)-3-[(diethylamino)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.027457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030771786
• LogD (pH = 7.4): 1.6471858
• Log P: 3.0517216
• Molar Refractivity: 89.8188 cm^3
• Polarizability: 33.307343 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.17
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 6