4-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 501260
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(C(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C22H24N4O4/c1-16-21(25-30-24-16)22(27)26(13-19-6-2-3-9-23-19)12-17-5-4-7-20(11-17)29-15-18-8-10-28-14-18/h2-7,9,11,18H,8,10,12-15H2,1H3
• InChIKey: ZSHALOSKULYNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-methyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5334948
• LogD (pH = 7.4): 1.5509262
• Log P: 1.5511533
• Molar Refractivity: 111.1229 cm^3
• Polarizability: 41.904697 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.42
• LOG S: -3.24
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 8