N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 789255
• Molecular Formular: C18H14FN5O2S
• Molecular Mass: 383.3994632
• Monoisotopic Mass: 383.08522393
• SMILES: n1c(oc2c1cc(C(=O)NCCc1sc(nn1)N)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C18H14FN5O2S/c19-12-3-1-2-11(8-12)17-22-13-9-10(4-5-14(13)26-17)16(25)21-7-6-15-23-24-18(20)27-15/h1-5,8-9H,6-7H2,(H2,20,24)(H,21,25)
• InChIKey: VIZOJOLLLSOYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2266722
• LogD (pH = 7.4): 2.2266762
• Log P: 2.2266765
• Molar Refractivity: 110.1601 cm^3
• Polarizability: 37.96335 Å^3
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.42
• Polar Surface Area: 106.93 Å^2
• Rotatable Bonds: 5