3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]propanamide

• ChemBase ID: 504668
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c(scc1CCC(=O)NCCc1cc2c(OCO2)cc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O3S/c16-15-18-11(8-22-15)2-4-14(19)17-6-5-10-1-3-12-13(7-10)21-9-20-12/h1,3,7-8H,2,4-6,9H2,(H2,16,18)(H,17,19)
• InChIKey: JFMWIKXAPPCIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4355772
• LogD (pH = 7.4): 1.4958677
• Log P: 1.4966968
• Molar Refractivity: 82.7783 cm^3
• Polarizability: 31.76759 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.61
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6