N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 551951
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC(c1sccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC(c1cccs1)O)c(c(n2)C)C
• InChI: InChI=1S/C19H20N2O2S/c1-11-6-7-15-14(9-11)18(12(2)13(3)21-15)19(23)20-10-16(22)17-5-4-8-24-17/h4-9,16,22H,10H2,1-3H3,(H,20,23)
• InChIKey: QYIMRTFYPCQZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-[2-hydroxy-2-(2-thienyl)ethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3572984
• LogD (pH = 7.4): 3.370281
• Log P: 3.3704493
• Molar Refractivity: 96.0933 cm^3
• Polarizability: 37.61236 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.41
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4