N-(1-hydroxyhexan-2-yl)-3-propanamidobenzamide

• ChemBase ID: 568782
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(NC(CO)CCCC)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCCCC(NC(=O)c1cccc(c1)NC(=O)CC)CO
• InChI: InChI=1S/C16H24N2O3/c1-3-5-8-14(11-19)18-16(21)12-7-6-9-13(10-12)17-15(20)4-2/h6-7,9-10,14,19H,3-5,8,11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: GEXNRVQCCQFTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxyhexan-2-yl)-3-propanamidobenzamide
• IUPAC Traditional name: N-(1-hydroxyhexan-2-yl)-3-propanamidobenzamide
• Synonyms: N-[1-(hydroxymethyl)pentyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77024
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.123941
• LogD (pH = 7.4): 2.123941
• Log P: 2.1239412
• Molar Refractivity: 83.9601 cm^3
• Polarizability: 31.556208 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.04
• LOG S: -3.07
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8