3-(3-hydroxy-3-methylbutyl)-N-(thiolan-3-yl)benzamide

• ChemBase ID: 779515
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: C(=O)(NC1CCSC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CSCC1
• InChI: InChI=1S/C16H23NO2S/c1-16(2,19)8-6-12-4-3-5-13(10-12)15(18)17-14-7-9-20-11-14/h3-5,10,14,19H,6-9,11H2,1-2H3,(H,17,18)
• InChIKey: VDZPSMNIGXJOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(thiolan-3-yl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(thiolan-3-yl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(tetrahydro-3-thienyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939876
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3473868
• LogD (pH = 7.4): 2.347387
• Log P: 2.347387
• Molar Refractivity: 85.0037 cm^3
• Polarizability: 32.60623 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.89
• LOG S: -2.95
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5