N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase ID: 761618
• Molecular Formular: C17H16ClN3O3S
• Molecular Mass: 377.84524
• Monoisotopic Mass: 377.06009007
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cc(=O)nc2n1ccs2)C)Cl
• InChI: InChI=1S/C17H16ClN3O3S/c1-3-24-14-5-4-12(18)8-11(14)10-20(2)16(23)13-9-15(22)19-17-21(13)6-7-25-17/h4-9H,3,10H2,1-2H3
• InChIKey: KXHLQWBSKAUQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3802009
• LogD (pH = 7.4): 2.3802009
• Log P: 2.3802009
• Molar Refractivity: 99.5634 cm^3
• Polarizability: 37.46798 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.71
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5