1-(2,1,3-benzothiadiazol-4-yl)-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase ID: 473621
• Molecular Formular: C13H14N6O3S
• Molecular Mass: 334.35366
• Monoisotopic Mass: 334.08480934
• SMILES: c12c(NC(=O)NCCc3nc(no3)COC)cccc2nsn1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1cccc2c1nsn2
• InChI: InChI=1S/C13H14N6O3S/c1-21-7-10-16-11(22-17-10)5-6-14-13(20)15-8-3-2-4-9-12(8)19-23-18-9/h2-4H,5-7H2,1H3,(H2,14,15,20)
• InChIKey: KTHUDHNGVAOPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-4-yl)-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-4-yl)-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• Synonyms: N-2,1,3-benzothiadiazol-4-yl-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539888
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.58636
• LogD (pH = 7.4): 1.58633
• Log P: 1.5863605
• Molar Refractivity: 85.3097 cm^3
• Polarizability: 31.847311 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.57
• LOG S: -2.12
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 6