3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 390885
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1ncccc1)CC1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N4O5/c28-22(27(14-18-5-3-11-29-18)13-17-4-1-2-10-24-17)9-8-21-25-26-23(32-21)16-6-7-19-20(12-16)31-15-30-19/h1-2,4,6-7,10,12,18H,3,5,8-9,11,13-15H2
• InChIKey: ZWRDHKUEZMVXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1802031
• LogD (pH = 7.4): 1.1976603
• Log P: 1.1978879
• Molar Refractivity: 124.9899 cm^3
• Polarizability: 44.661293 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.34
• LOG S: -3.46
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 8