N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 630391
• Molecular Formular: C15H14N6O2S
• Molecular Mass: 342.37566
• Monoisotopic Mass: 342.08989472
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C15H14N6O2S/c1-8-20-21-7-10(18-15(21)24-8)5-17-14(23)9-2-3-11-12(4-9)19-13(22)6-16-11/h2-4,7,16H,5-6H2,1H3,(H,17,23)(H,19,22)
• InChIKey: JROPQGCUZIOGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867675
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19614398
• LogD (pH = 7.4): 0.1978181
• Log P: 0.19784081
• Molar Refractivity: 112.613 cm^3
• Polarizability: 32.5364 Å^3
• Polar Surface Area: 100.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -3.2
• Polar Surface Area: 100.42 Å^2
• Rotatable Bonds: 3