N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 680858
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H15N3O2S/c1-8-3-4-11-9(2)13(20-12(11)5-8)14(19)17-6-10-7-21-15(16)18-10/h3-5,7H,6H2,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: XTLYPRPHLRAZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4424589
• LogD (pH = 7.4): 2.4731843
• Log P: 2.4735913
• Molar Refractivity: 82.3066 cm^3
• Polarizability: 31.420269 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.22
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3