N-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 518656
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cc3c(nc2)CCCC3)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H22N2O3S/c1-13(14-7-9-17(10-8-14)25(2,23)24)21-19(22)16-11-15-5-3-4-6-18(15)20-12-16/h7-13H,3-6H2,1-2H3,(H,21,22)
• InChIKey: WYJOIZYNDIHCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.09377
• LogD (pH = 7.4): 2.1368368
• Log P: 2.1374166
• Molar Refractivity: 97.9696 cm^3
• Polarizability: 38.00409 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.86
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4