N-(1,4-dioxan-2-ylmethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 856199
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(noc1c1cnc(NCC2OCCOC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NCC1COCCO1
• InChI: InChI=1S/C19H20N4O3/c1-13-4-2-3-5-16(13)18-22-19(26-23-18)14-6-7-17(20-10-14)21-11-15-12-24-8-9-25-15/h2-7,10,15H,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: MCQIYJOHBWKUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.298227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1806567
• LogD (pH = 7.4): 3.2966886
• Log P: 3.2983994
• Molar Refractivity: 120.3666 cm^3
• Polarizability: 37.864155 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -4.28
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 5