3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(thian-4-yl)benzamide

• ChemBase ID: 568765
• Molecular Formular: C18H27NO2S
• Molecular Mass: 321.47748
• Monoisotopic Mass: 321.17625011
• SMILES: C(=O)(N(C1CCSCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCSCC1
• InChI: InChI=1S/C18H27NO2S/c1-18(2,21)10-7-14-5-4-6-15(13-14)17(20)19(3)16-8-11-22-12-9-16/h4-6,13,16,21H,7-12H2,1-3H3
• InChIKey: IGSWHBFSGZDAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(thian-4-yl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(thian-4-yl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.78693
• LogD (pH = 7.4): 2.7869303
• Log P: 2.7869303
• Molar Refractivity: 94.6118 cm^3
• Polarizability: 36.289627 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.88
• LOG S: -3.15
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5