N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxaline-6-carboxamide

• ChemBase ID: 611082
• Molecular Formular: C21H18N4OS
• Molecular Mass: 374.45882
• Monoisotopic Mass: 374.12013222
• SMILES: N(C(=O)c1cc2nccnc2cc1)(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H18N4OS/c1-15-20(27-14-24-15)13-25(12-16-5-3-2-4-6-16)21(26)17-7-8-18-19(11-17)23-10-9-22-18/h2-11,14H,12-13H2,1H3
• InChIKey: RZJGCEPEGXECBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxaline-6-carboxamide
• Synonyms: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9683645
• LogD (pH = 7.4): 2.9686162
• Log P: 2.9686193
• Molar Refractivity: 105.1314 cm^3
• Polarizability: 41.289795 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.42
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5