1-[2-(furan-2-yl)azepan-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase ID: 471913
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c12=NCCCn1c(CC(=O)N1C(c3occc3)CCCCC1)cs2
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H23N3O2S/c22-17(12-14-13-24-18-19-8-5-10-20(14)18)21-9-3-1-2-6-15(21)16-7-4-11-23-16/h4,7,11,13,15H,1-3,5-6,8-10,12H2
• InChIKey: DFFHMWROTQJEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)azepan-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)azepan-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• Synonyms: 3-{2-[2-(2-furyl)-1-azepanyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5353803
• LogD (pH = 7.4): 1.7006582
• Log P: 1.7900164
• Molar Refractivity: 96.9632 cm^3
• Polarizability: 36.714043 Å^3
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.89
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 3