2-({[(4-methanesulfonylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase ID: 502662
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCc1nc2c(c(c1)O)cc(cc2C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-12-6-13(2)18-16(7-12)17(22)8-14(20-18)9-19-10-15-11-21(4-5-25-15)26(3,23)24/h6-8,15,19H,4-5,9-11H2,1-3H3,(H,20,22)
• InChIKey: XMZNILIQPRFICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-methanesulfonylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[(4-methanesulfonylmorpholin-2-yl)methyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• Synonyms: 6,8-dimethyl-2-[({[4-(methylsulfonyl)morpholin-2-yl]methyl}amino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.550849
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0396714
• LogD (pH = 7.4): 0.6309461
• Log P: 1.075843
• Molar Refractivity: 99.4044 cm^3
• Polarizability: 40.763363 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -2.65
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4