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

• ChemBase ID: 823936
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCC2OCCOC2)cc1
• Canonical SMILES: C1COC(CO1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-2-5-16(6-3-1)7-4-8-20-24-21(28-25-20)17-9-10-19(22-13-17)23-14-18-15-26-11-12-27-18/h1-3,5-6,9-10,13,18H,4,7-8,11-12,14-15H2,(H,22,23)
• InChIKey: FCFGEEPSSAMWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.310667
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.483434
• LogD (pH = 7.4): 3.6001265
• Log P: 3.6018486
• Molar Refractivity: 118.4626 cm^3
• Polarizability: 40.788982 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -5.12
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 8