1-[6-(2-propyl-1H-imidazol-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one

• ChemBase ID: 442223
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(c2c(cc(n3c(ncc3)CCC)cc2)CCC1)C(=O)C
• Canonical SMILES: CCCc1nccn1c1ccc2c(c1)CCCN2C(=O)C
• InChI: InChI=1S/C17H21N3O/c1-3-5-17-18-9-11-20(17)15-7-8-16-14(12-15)6-4-10-19(16)13(2)21/h7-9,11-12H,3-6,10H2,1-2H3
• InChIKey: WYEOALREGVKNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-propyl-1H-imidazol-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(2-propylimidazol-1-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• Synonyms: 1-acetyl-6-(2-propyl-1H-imidazol-1-yl)-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6785991
• LogD (pH = 7.4): 2.4907193
• Log P: 2.5908132
• Molar Refractivity: 93.5645 cm^3
• Polarizability: 32.53862 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -3.79
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3