5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 421107
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: C1CCC(OC1)CNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-6-15(7-3-1)12-19-23-20(26-24-19)16-9-10-18(21-13-16)22-14-17-8-4-5-11-25-17/h1-3,6-7,9-10,13,17H,4-5,8,11-12,14H2,(H,21,22)
• InChIKey: BQDINDDPZMMQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.455841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7307208
• LogD (pH = 7.4): 3.84755
• Log P: 3.8492744
• Molar Refractivity: 112.3281 cm^3
• Polarizability: 38.322536 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -5.45
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6