N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 762266
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1c(scc1CNC(=O)c1cc(OCC(=C)C)ccc1)N
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H17N3O2S/c1-10(2)8-20-13-5-3-4-11(6-13)14(19)17-7-12-9-21-15(16)18-12/h3-6,9H,1,7-8H2,2H3,(H2,16,18)(H,17,19)
• InChIKey: HDEZFWJELBPQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1534297
• LogD (pH = 7.4): 2.1841567
• Log P: 2.1845639
• Molar Refractivity: 83.4135 cm^3
• Polarizability: 31.320223 Å^3
• Polar Surface Area: 77.24 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: 2.29
• LOG S: -3.37
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6