2-methyl-N-[6-methyl-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase ID: 396427
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C(C)C)c(c3)C)n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1cc(C)c(c2)NC(=O)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-7-24-8-6-21-19(24)15-10-18(25)22-17-11-16(13(4)9-14(15)17)23-20(26)12(2)3/h6,8-9,11-12,15H,5,7,10H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: MZNDTMNWRAZBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[6-methyl-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC Traditional name: 2-methyl-N-[6-methyl-2-oxo-4-(1-propylimidazol-2-yl)-3,4-dihydro-1H-quinolin-7-yl]propanamide
• Synonyms: 2-methyl-N-[6-methyl-2-oxo-4-(1-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.540629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4167604
• LogD (pH = 7.4): 3.0143905
• Log P: 3.03821
• Molar Refractivity: 104.5105 cm^3
• Polarizability: 38.49672 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -2.84
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5