N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 530667
• Molecular Formular: C14H15Cl2N3O2S
• Molecular Mass: 360.2588
• Monoisotopic Mass: 359.0262031
• SMILES: n1c(scc1CCCNC(=O)COc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCCc1csc(n1)N
• InChI: InChI=1S/C14H15Cl2N3O2S/c15-9-3-4-12(11(16)6-9)21-7-13(20)18-5-1-2-10-8-22-14(17)19-10/h3-4,6,8H,1-2,5,7H2,(H2,17,19)(H,18,20)
• InChIKey: LTVSXRUQZKSQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(2,4-dichlorophenoxy)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(2,4-dichlorophenoxy)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(2,4-dichlorophenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.701838
• LogD (pH = 7.4): 2.76327
• Log P: 2.7641165
• Molar Refractivity: 87.8612 cm^3
• Polarizability: 33.809734 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.43
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7