N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 458283
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H17N3O4S/c1-24-14-4-2-3-12-7-11(10-25-15(12)14)8-19-16(22)13-9-20-18-21(17(13)23)5-6-26-18/h2-6,9,11H,7-8,10H2,1H3,(H,19,22)
• InChIKey: NGKKJPGUKZRYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5219787
• LogD (pH = 7.4): 1.5219787
• Log P: 1.5219787
• Molar Refractivity: 97.5437 cm^3
• Polarizability: 37.391792 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -3.01
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4