4-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

• ChemBase ID: 678294
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(NC1(CCOCC1)CO)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCC1(CCOCC1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,22)8-7-14-3-5-15(6-4-14)16(21)19-18(13-20)9-11-23-12-10-18/h3-6,20,22H,7-13H2,1-2H3,(H,19,21)
• InChIKey: TULGSUKEAUJBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.73
• LOG S: -2.17
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.9054465
• LogD (pH = 7.4): 0.90544677
• Log P: 0.90544677
• Molar Refractivity: 89.9194 cm^3
• Polarizability: 34.553463 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.5812845
• H Acceptors: 4
• H Donor: 3