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

• ChemBase ID: 539957
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: C1CCC(CO1)CNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-5-15(6-3-1)11-19-23-20(26-24-19)17-8-9-18(22-13-17)21-12-16-7-4-10-25-14-16/h1-3,5-6,8-9,13,16H,4,7,10-12,14H2,(H,21,22)
• InChIKey: ICSRLBXKDVXMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.997255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3762825
• LogD (pH = 7.4): 3.4983354
• Log P: 3.500149
• Molar Refractivity: 112.6671 cm^3
• Polarizability: 38.322582 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: 3.26
• LOG S: -5.14
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6