N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 471314
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-13-20(26)24(16-9-5-3-7-14(16)21-13)12-19(25)23(2)11-18-22-15-8-4-6-10-17(15)27-18/h3,5,7,9H,4,6,8,10-12H2,1-2H3
• InChIKey: HUBBWJHPYNGNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230364
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1260338
• LogD (pH = 7.4): 2.1264508
• Log P: 2.126456
• Molar Refractivity: 105.9152 cm^3
• Polarizability: 39.472202 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.27
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4