N-[1-(3-methoxyphenyl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 485386
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC(c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(NC(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C16H15N3O3S/c1-10(11-4-3-5-12(8-11)22-2)17-15(21)13-9-14(20)18-16-19(13)6-7-23-16/h3-10H,1-2H3,(H,17,21)
• InChIKey: CHFYNTGWVCDXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methoxyphenyl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(3-methoxyphenyl)ethyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• Synonyms: N-[1-(3-methoxyphenyl)ethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.566523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6122471
• LogD (pH = 7.4): 1.6122472
• Log P: 1.6122472
• Molar Refractivity: 89.5321 cm^3
• Polarizability: 33.7342 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.64
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4