1-(1,2,3,4-tetrahydroquinolin-1-yl)-3-{[1-(thiophen-2-yl)propan-2-yl]amino}propan-1-one

• ChemBase ID: 545170
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N1(C(=O)CCNC(Cc2sccc2)C)c2c(CCC1)cccc2
• Canonical SMILES: CC(Cc1cccs1)NCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N2OS/c1-15(14-17-8-5-13-23-17)20-11-10-19(22)21-12-4-7-16-6-2-3-9-18(16)21/h2-3,5-6,8-9,13,15,20H,4,7,10-12,14H2,1H3
• InChIKey: SLLUZCKLSAEOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroquinolin-1-yl)-3-{[1-(thiophen-2-yl)propan-2-yl]amino}propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{[1-(thiophen-2-yl)propan-2-yl]amino}propan-1-one
• Synonyms: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-[1-methyl-2-(2-thienyl)ethyl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4786973
• LogD (pH = 7.4): 1.5947306
• Log P: 3.6475334
• Molar Refractivity: 95.5679 cm^3
• Polarizability: 37.058746 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.77
• LOG S: -4.82
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6