N-[2-(2-methoxyphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 457484
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C16H20N2O2S/c1-3-6-15-18-13(11-21-15)16(19)17-10-9-12-7-4-5-8-14(12)20-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)
• InChIKey: CKZUFTBNKLAGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2158353
• LogD (pH = 7.4): 3.2158375
• Log P: 3.2158375
• Molar Refractivity: 84.3689 cm^3
• Polarizability: 32.195553 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.76
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7