N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-3-carboxamide

• ChemBase ID: 405722
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(nc2c(c1)cccc2C)C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-5-4-6-14-9-16(13(2)20-17(12)14)18(22)19-10-15-11-21(7-8-25-15)26(3,23)24/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,19,22)
• InChIKey: AAMSWCIWWKBMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-3-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2,8-dimethylquinoline-3-carboxamide
• Synonyms: 2,8-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.646547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41984457
• LogD (pH = 7.4): 0.43169934
• Log P: 0.43185267
• Molar Refractivity: 98.2231 cm^3
• Polarizability: 39.642242 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -3.09
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3