N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide

• ChemBase ID: 421774
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: n1c(scc1)CN(CC(=O)NC1CCCCCCC1)CCO
• Canonical SMILES: OCCN(Cc1nccs1)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H27N3O2S/c20-10-9-19(13-16-17-8-11-22-16)12-15(21)18-14-6-4-2-1-3-5-7-14/h8,11,14,20H,1-7,9-10,12-13H2,(H,18,21)
• InChIKey: PXZPQQBCZXOYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide
• Synonyms: N-cyclooctyl-2-[(2-hydroxyethyl)(1,3-thiazol-2-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3406175
• LogD (pH = 7.4): 1.5364572
• Log P: 1.5396245
• Molar Refractivity: 88.4481 cm^3
• Polarizability: 34.686195 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.41
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7