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

• ChemBase ID: 569578
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H](c1cccc(c1)OC)C
• InChI: InChI=1S/C16H20N2O2S/c1-4-6-15-18-14(10-21-15)16(19)17-11(2)12-7-5-8-13(9-12)20-3/h5,7-11H,4,6H2,1-3H3,(H,17,19)/t11-/m1/s1
• InChIKey: MAKADXHCTOTNHJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.689463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.343749
• LogD (pH = 7.4): 3.3437514
• Log P: 3.3437514
• Molar Refractivity: 84.0327 cm^3
• Polarizability: 32.19304 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.12
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6