3-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 836794
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-6-9(2)15-20-21-16(24-15)19-14(23)12-13(22)18-11-8-5-4-7-10(11)17-12/h4-5,7-9H,3,6H2,1-2H3,(H,18,22)(H,19,21,23)
• InChIKey: DFGAYSLVMWELKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: 3-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H-quinoxaline-2-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3378558
• LogD (pH = 7.4): 3.336695
• Log P: 3.3378716
• Molar Refractivity: 96.6754 cm^3
• Polarizability: 33.941113 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.57
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5