4-pentanamido-N-[2-(pyridin-3-yloxy)propyl]benzamide

• ChemBase ID: 684468
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(NCC(Oc1cnccc1)C)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-4-7-19(24)23-17-10-8-16(9-11-17)20(25)22-13-15(2)26-18-6-5-12-21-14-18/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: MHMCCPHIRMUBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentanamido-N-[2-(pyridin-3-yloxy)propyl]benzamide
• IUPAC Traditional name: 4-pentanamido-N-[2-(pyridin-3-yloxy)propyl]benzamide
• Synonyms: 4-(pentanoylamino)-N-[2-(pyridin-3-yloxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.650076
• LogD (pH = 7.4): 2.7169564
• Log P: 2.717898
• Molar Refractivity: 101.5391 cm^3
• Polarizability: 38.464104 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -4.41
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 9