2-[4-(thiophene-2-carbonyl)morpholin-3-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 573888
• Molecular Formular: C15H19N5O3S2
• Molecular Mass: 381.47306
• Monoisotopic Mass: 381.09293149
• SMILES: N1(C(=O)c2sccc2)C(CC(=O)NCCSc2[nH]nnc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cccs1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H19N5O3S2/c21-13(16-3-7-25-14-9-17-19-18-14)8-11-10-23-5-4-20(11)15(22)12-2-1-6-24-12/h1-2,6,9,11H,3-5,7-8,10H2,(H,16,21)(H,17,18,19)
• InChIKey: MLDZZMHDRXOXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophene-2-carbonyl)morpholin-3-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(thiophene-2-carbonyl)morpholin-3-yl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-[4-(2-thienylcarbonyl)-3-morpholinyl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33632368
• LogD (pH = 7.4): 0.120412655
• Log P: 0.3399675
• Molar Refractivity: 96.4161 cm^3
• Polarizability: 36.46687 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.98
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7