3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea

• ChemBase ID: 694754
• Molecular Formular: C13H16FN5O2S
• Molecular Mass: 325.3618432
• Monoisotopic Mass: 325.100874
• SMILES: s1c(nnc1CCNC(=O)Nc1c(cc(cc1)OCC)F)N
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H16FN5O2S/c1-2-21-8-3-4-10(9(14)7-8)17-13(20)16-6-5-11-18-19-12(15)22-11/h3-4,7H,2,5-6H2,1H3,(H2,15,19)(H2,16,17,20)
• InChIKey: REZYSDKOCHHINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea
• IUPAC Traditional name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(4-ethoxy-2-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1079438
• LogD (pH = 7.4): 1.1079291
• Log P: 1.1079478
• Molar Refractivity: 84.0665 cm^3
• Polarizability: 30.029488 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -2.62
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6