2-{5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 833563
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18N4O4/c25-20(13-6-7-16-17(12-13)27-11-10-26-16)24-9-3-5-15(24)19-22-18(23-28-19)14-4-1-2-8-21-14/h1-2,4,6-8,12,15H,3,5,9-11H2
• InChIKey: ATUSHYRDMGTESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 2-{5-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 2-{5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4274864
• LogD (pH = 7.4): 2.4274864
• Log P: 2.4274864
• Molar Refractivity: 110.6114 cm^3
• Polarizability: 38.242916 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.94
• LOG S: -3.62
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 3