N-(1-hydroxybutan-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 668217
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(noc1C)c1cc(C(=O)N(Cc2ncccc2)C(CO)CC)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)c1noc(n1)C)Cc1ccccn1)CO
• InChI: InChI=1S/C20H22N4O3/c1-3-18(13-25)24(12-17-9-4-5-10-21-17)20(26)16-8-6-7-15(11-16)19-22-14(2)27-23-19/h4-11,18,25H,3,12-13H2,1-2H3
• InChIKey: KFDIWZFOMHWWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.451006
• LogD (pH = 7.4): 2.46854
• Log P: 2.4687684
• Molar Refractivity: 112.5663 cm^3
• Polarizability: 38.837254 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -1.82
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7