N-(1,4-dioxan-2-ylmethyl)-5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase ID: 836809
• Molecular Formular: C19H19FN4O3
• Molecular Mass: 370.3775632
• Monoisotopic Mass: 370.14411871
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCC2OCCOC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCC1COCCO1
• InChI: InChI=1S/C19H19FN4O3/c20-15-4-1-13(2-5-15)9-18-23-19(27-24-18)14-3-6-17(21-10-14)22-11-16-12-25-7-8-26-16/h1-6,10,16H,7-9,11-12H2,(H,21,22)
• InChIKey: KCUFABSYHKEGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.308556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7899923
• LogD (pH = 7.4): 2.90662
• Log P: 2.908341
• Molar Refractivity: 109.477 cm^3
• Polarizability: 36.88875 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -4.59
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 6