N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 515847
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1c(c(sc1CCCNC(=O)c1cc2nc(c(nc2cc1)C)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-11-12(2)22-17-10-15(7-8-16(17)21-11)19(24)20-9-5-6-18-23-13(3)14(4)25-18/h7-8,10H,5-6,9H2,1-4H3,(H,20,24)
• InChIKey: RDTJSOLCDOKHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.394158
• LogD (pH = 7.4): 2.3954558
• Log P: 2.3954723
• Molar Refractivity: 98.8587 cm^3
• Polarizability: 38.823505 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.55
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5