2,3,6-trimethyl-N-(thiolan-3-yl)quinoline-4-carboxamide

• ChemBase ID: 699267
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1CCSC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1CSCC1)c(c(n2)C)C
• InChI: InChI=1S/C17H20N2OS/c1-10-4-5-15-14(8-10)16(11(2)12(3)18-15)17(20)19-13-6-7-21-9-13/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: ZOEJDPAZWZDTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-(thiolan-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-(thiolan-3-yl)quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-(tetrahydro-3-thienyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9871616
• LogD (pH = 7.4): 3.0000558
• Log P: 3.000223
• Molar Refractivity: 88.37 cm^3
• Polarizability: 34.786964 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -3.96
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2