N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-propanamidobenzamide

• ChemBase ID: 336733
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: C(=O)(NCC(COc1cc(OC)ccc1)O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C20H24N2O5/c1-3-19(24)22-15-7-4-6-14(10-15)20(25)21-12-16(23)13-27-18-9-5-8-17(11-18)26-2/h4-11,16,23H,3,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: ZGIWAMINOOPVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-propanamidobenzamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8418516
• LogD (pH = 7.4): 1.8418515
• Log P: 1.8418518
• Molar Refractivity: 102.5009 cm^3
• Polarizability: 38.8391 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.96
• LOG S: -3.59
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9