N-methyl-5-(oxolan-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 841147
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H20N2O2S/c1-22(13-14-5-2-7-16-15(14)6-3-11-21-16)20(23)19-10-9-18(25-19)17-8-4-12-24-17/h2-3,5-7,9-11,17H,4,8,12-13H2,1H3
• InChIKey: AVSYLBVDKUXZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(oxolan-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(oxolan-2-yl)-N-(quinolin-5-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-methyl-N-(5-quinolinylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5219445
• LogD (pH = 7.4): 3.5397952
• Log P: 3.540028
• Molar Refractivity: 98.916 cm^3
• Polarizability: 39.04284 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.79
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4