3-(2-amino-1,3-thiazol-4-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 718190
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: n1c(scc1CCC(=O)NCc1oc(cc1)C)N
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCc1csc(n1)N
• InChI: InChI=1S/C12H15N3O2S/c1-8-2-4-10(17-8)6-14-11(16)5-3-9-7-18-12(13)15-9/h2,4,7H,3,5-6H2,1H3,(H2,13,15)(H,14,16)
• InChIKey: AIIQVKNKALZIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7834904
• LogD (pH = 7.4): 0.8437806
• Log P: 0.8446101
• Molar Refractivity: 69.797 cm^3
• Polarizability: 26.097973 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -1.69
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5