N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 405787
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1c(oc2c1cccc2)SCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H18N4O2S/c1-2-13(20-10-5-8-18-20)15(21)17-9-11-23-16-19-12-6-3-4-7-14(12)22-16/h3-8,10,13H,2,9,11H2,1H3,(H,17,21)
• InChIKey: HCRHNRLRPJZMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.588127
• LogD (pH = 7.4): 2.5882301
• Log P: 2.5882316
• Molar Refractivity: 99.9723 cm^3
• Polarizability: 35.566185 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.05
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7