3-(2-amino-1,3-thiazol-4-yl)-N-[1-(cyclohex-1-en-1-yl)ethyl]propanamide

• ChemBase ID: 633172
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: n1c(scc1CCC(=O)NC(C1=CCCCC1)C)N
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1csc(n1)N
• InChI: InChI=1S/C14H21N3OS/c1-10(11-5-3-2-4-6-11)16-13(18)8-7-12-9-19-14(15)17-12/h5,9-10H,2-4,6-8H2,1H3,(H2,15,17)(H,16,18)
• InChIKey: RHEDQGXGZHNIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(cyclohex-1-en-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(cyclohex-1-en-1-yl)ethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(1-cyclohex-1-en-1-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.002442
• LogD (pH = 7.4): 2.0627325
• Log P: 2.0635614
• Molar Refractivity: 78.5806 cm^3
• Polarizability: 29.73804 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.06
• LOG S: -3.0
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5