2-amino-N-[3-(furan-2-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 584938
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(c(nc(s1)N)C)C(=O)NCCCc1occc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCCCc1ccco1)C
• InChI: InChI=1S/C12H15N3O2S/c1-8-10(18-12(13)15-8)11(16)14-6-2-4-9-5-3-7-17-9/h3,5,7H,2,4,6H2,1H3,(H2,13,15)(H,14,16)
• InChIKey: RIKAUFBOGCRDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(furan-2-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(furan-2-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-N-[3-(2-furyl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4185915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1850617
• LogD (pH = 7.4): 1.1874995
• Log P: 1.1875308
• Molar Refractivity: 70.3043 cm^3
• Polarizability: 25.905195 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: 1.27
• LOG S: -2.22
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5