2-{5-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 559165
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c1(nc(nn1CCO)CC(=O)N)C(Sc1nc2c(o1)cccc2)CC
• Canonical SMILES: OCCn1nc(nc1C(Sc1nc2c(o1)cccc2)CC)CC(=O)N
• InChI: InChI=1S/C16H19N5O3S/c1-2-12(25-16-18-10-5-3-4-6-11(10)24-16)15-19-14(9-13(17)23)20-21(15)7-8-22/h3-6,12,22H,2,7-9H2,1H3,(H2,17,23)
• InChIKey: ONBDHIPAZJPEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{5-[1-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-[5-[1-(1,3-benzoxazol-2-ylthio)propyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9274429
• LogD (pH = 7.4): 1.9274554
• Log P: 1.9274555
• Molar Refractivity: 105.2209 cm^3
• Polarizability: 37.093643 Å^3
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.36
• LOG S: -3.0
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 8