(2R)-2-methyl-3-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]propan-1-ol

• ChemBase ID: 360119
• Molecular Formular: C15H19NOS
• Molecular Mass: 261.38246
• Monoisotopic Mass: 261.11873523
• SMILES: c12nc(cc(c1ccc(c2)SC)C)C[C@H](CO)C
• Canonical SMILES: OC[C@@H](Cc1cc(C)c2c(n1)cc(cc2)SC)C
• InChI: InChI=1S/C15H19NOS/c1-10(9-17)6-12-7-11(2)14-5-4-13(18-3)8-15(14)16-12/h4-5,7-8,10,17H,6,9H2,1-3H3/t10-/m1/s1
• InChIKey: QELFODCCWHZZAL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-3-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]propan-1-ol
• IUPAC Traditional name: (2R)-2-methyl-3-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]propan-1-ol
• Synonyms: (2R)-2-methyl-3-[4-methyl-7-(methylthio)quinolin-2-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2793245
• LogD (pH = 7.4): 3.474133
• Log P: 3.4773078
• Molar Refractivity: 77.9991 cm^3
• Polarizability: 31.547586 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -3.7
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4