3-[(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase ID: 423773
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H27N3O3/c1-3-19-20(8-7-15(2)24-19)28-14-21(26)25-10-9-17(13-25)11-16-5-4-6-18(12-16)22(23)27/h4-8,12,17H,3,9-11,13-14H2,1-2H3,(H2,23,27)
• InChIKey: VBFSXFNBGQAYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide
• Synonyms: 3-[(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2644036
• LogD (pH = 7.4): 1.8619761
• Log P: 1.8793544
• Molar Refractivity: 107.6614 cm^3
• Polarizability: 41.276836 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.08
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 7