5-acetyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiophene-3-carboxamide

• ChemBase ID: 564409
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-12-16(13-24-18)19(23)20-9-5-11-21-10-4-7-15-6-2-3-8-17(15)21/h2-3,6,8,12-13H,4-5,7,9-11H2,1H3,(H,20,23)
• InChIKey: LWUZWRJDISIXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.680971
• LogD (pH = 7.4): 2.9670744
• Log P: 2.9722726
• Molar Refractivity: 98.6194 cm^3
• Polarizability: 36.557705 Å^3
• Polar Surface Area: 49.41 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: 3.07
• LOG S: -4.32
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6