2-hydroxy-4-methyl-N-[3-(oxolan-3-yl)propyl]benzamide

• ChemBase ID: 330720
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(C(=O)NCCCC2COCC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C15H21NO3/c1-11-4-5-13(14(17)9-11)15(18)16-7-2-3-12-6-8-19-10-12/h4-5,9,12,17H,2-3,6-8,10H2,1H3,(H,16,18)
• InChIKey: RVCJXHFNTQPTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-N-[3-(oxolan-3-yl)propyl]benzamide
• IUPAC Traditional name: 2-hydroxy-4-methyl-N-[3-(oxolan-3-yl)propyl]benzamide
• Synonyms: 2-hydroxy-4-methyl-N-[3-(tetrahydro-3-furanyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.295802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7730842
• LogD (pH = 7.4): 2.722194
• Log P: 2.7737737
• Molar Refractivity: 74.9497 cm^3
• Polarizability: 28.39041 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.89
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5