3-(1H-1,3-benzodiazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 770562
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(nc1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-15-8-9-17(14-24-15)29-22-16(5-4-12-23-22)13-25-21(28)11-10-20-26-18-6-2-3-7-19(18)27-20/h2-9,12,14H,10-11,13H2,1H3,(H,25,28)(H,26,27)
• InChIKey: BHYYGTSSYYMMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.823922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7687274
• LogD (pH = 7.4): 2.1333566
• Log P: 2.139408
• Molar Refractivity: 108.466 cm^3
• Polarizability: 43.111057 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.65
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7