3-[(diethylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 827090
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(NC(=O)c2cc(CN(CC)CC)ccc2)scnn1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1nncs1)CC
• InChI: InChI=1S/C14H18N4OS/c1-3-18(4-2)9-11-6-5-7-12(8-11)13(19)16-14-17-15-10-20-14/h5-8,10H,3-4,9H2,1-2H3,(H,16,17,19)
• InChIKey: UPHFSZNKPIWACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diethylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-[(diethylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-[(diethylamino)methyl]-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.46597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90266347
• LogD (pH = 7.4): 0.77490246
• Log P: 2.0245206
• Molar Refractivity: 84.4359 cm^3
• Polarizability: 30.600426 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6