N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 717507
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4OS/c1-11-12(2)22-16-10-13(6-7-14(16)21-11)19(24)20-9-8-18-23-15-4-3-5-17(15)25-18/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,24)
• InChIKey: MPPCEFIPNXSCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.342748
• LogD (pH = 7.4): 2.34361
• Log P: 2.343621
• Molar Refractivity: 96.8514 cm^3
• Polarizability: 38.095627 Å^3
• Polar Surface Area: 67.77 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: 3.22
• LOG S: -4.52
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4