6-{[methyl(thian-4-yl)amino]methyl}naphthalen-2-ol

• ChemBase ID: 510665
• Molecular Formular: C17H21NOS
• Molecular Mass: 287.41974
• Monoisotopic Mass: 287.1343853
• SMILES: N(Cc1cc2c(cc(cc2)O)cc1)(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C17H21NOS/c1-18(16-6-8-20-9-7-16)12-13-2-3-15-11-17(19)5-4-14(15)10-13/h2-5,10-11,16,19H,6-9,12H2,1H3
• InChIKey: NDVKSTMABDBMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[methyl(thian-4-yl)amino]methyl}naphthalen-2-ol
• IUPAC Traditional name: 6-{[methyl(thian-4-yl)amino]methyl}naphthalen-2-ol
• Synonyms: 6-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.05396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03323206
• LogD (pH = 7.4): 1.1880459
• Log P: 2.867261
• Molar Refractivity: 87.4849 cm^3
• Polarizability: 35.26296 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -2.75
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3