N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propanamidobenzamide

• ChemBase ID: 794248
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1nc(c(s1)CNC(=O)c1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C14H16N4O2S/c1-3-13(19)16-11-6-4-5-10(7-11)14(20)15-8-12-9(2)17-18-21-12/h4-7H,3,8H2,1-2H3,(H,15,20)(H,16,19)
• InChIKey: GIFRMWGEORQHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-propanamidobenzamide
• Synonyms: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5628277
• LogD (pH = 7.4): 1.5628285
• Log P: 1.5628287
• Molar Refractivity: 82.8092 cm^3
• Polarizability: 30.068562 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.1
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5