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

• ChemBase ID: 485590
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: c12c(NC(=O)NCc3nnc(o3)CC)c(ccc1nsn2)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C13H14N6O2S/c1-3-9-16-17-10(21-9)6-14-13(20)15-11-7(2)4-5-8-12(11)19-22-18-8/h4-5H,3,6H2,1-2H3,(H2,14,15,20)
• InChIKey: QCLSMAHNEZBFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3608164
• LogD (pH = 7.4): 1.3607848
• Log P: 1.3608171
• Molar Refractivity: 83.9508 cm^3
• Polarizability: 30.959227 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -2.85
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4