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

• ChemBase ID: 560195
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: CC1(C)OCCC(C1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-21(2)13-17(10-11-26-21)23-18-9-8-16(14-22-18)20-24-19(25-27-20)12-15-6-4-3-5-7-15/h3-9,14,17H,10-13H2,1-2H3,(H,22,23)
• InChIKey: RLCAUILTGBLXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.077982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.475825
• LogD (pH = 7.4): 3.5902977
• Log P: 3.5919821
• Molar Refractivity: 117.0049 cm^3
• Polarizability: 40.164127 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -5.84
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5