2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 501864
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: N(c1nccs1)C(=O)C(NCCC1=CCCCC1)C
• Canonical SMILES: O=C(C(NCCC1=CCCCC1)C)Nc1nccs1
• InChI: InChI=1S/C14H21N3OS/c1-11(13(18)17-14-16-9-10-19-14)15-8-7-12-5-3-2-4-6-12/h5,9-11,15H,2-4,6-8H2,1H3,(H,16,17,18)
• InChIKey: YYYKEMYMWCEBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(2-cyclohex-1-en-1-ylethyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.595961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14285356
• LogD (pH = 7.4): 1.5071788
• Log P: 2.7065325
• Molar Refractivity: 79.5039 cm^3
• Polarizability: 30.127615 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -3.66
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6