N-[4-(2-butyl-1H-imidazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase ID: 545752
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nc([nH]c1)CCCC)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1ccc(c2)NC(=O)C
• InChI: InChI=1S/C18H22N4O2/c1-3-4-5-17-19-10-16(21-17)14-9-18(24)22-15-8-12(20-11(2)23)6-7-13(14)15/h6-8,10,14H,3-5,9H2,1-2H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: MDIAHXZSWQCASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-butyl-1H-imidazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC Traditional name: N-[4-(2-butyl-1H-imidazol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• Synonyms: N-[4-(2-butyl-1H-imidazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087326
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.77318436
• LogD (pH = 7.4): 1.8043602
• Log P: 1.8993033
• Molar Refractivity: 94.519 cm^3
• Polarizability: 34.8973 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.33
• LOG S: -2.71
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5