3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 599300
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(ncns1)NC(=O)c1cc(CN(C(c2occc2)C)C)ccc1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C17H18N4O2S/c1-12(15-7-4-8-23-15)21(2)10-13-5-3-6-14(9-13)16(22)20-17-18-11-19-24-17/h3-9,11-12H,10H2,1-2H3,(H,18,19,20,22)
• InChIKey: LKWRPEGALAIBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4461355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1170269
• LogD (pH = 7.4): 2.8073235
• Log P: 3.2518709
• Molar Refractivity: 96.0515 cm^3
• Polarizability: 35.23837 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.77
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6