N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 680817
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(NCCCNC(=O)COc2ccc(C(=O)CC)cc2)ccc(c1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-18(24)16-6-8-17(9-7-16)26-14-20(25)22-12-4-11-21-19-10-5-15(2)13-23-19/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: BFXPCPRWRMLJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9738663
• LogD (pH = 7.4): 2.0461278
• Log P: 2.1931398
• Molar Refractivity: 102.7004 cm^3
• Polarizability: 38.59793 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -4.6
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 10