N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 449639
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(C(=O)NCC(c2sccc2)OC)cc2c(nc1)CCCC2
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H20N2O2S/c1-21-15(16-7-4-8-22-16)11-19-17(20)13-9-12-5-2-3-6-14(12)18-10-13/h4,7-10,15H,2-3,5-6,11H2,1H3,(H,19,20)
• InChIKey: UPEGQALFMIBJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1448345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.762354
• LogD (pH = 7.4): 2.805623
• Log P: 2.806206
• Molar Refractivity: 87.1508 cm^3
• Polarizability: 33.220028 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.34
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5