3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide

• ChemBase ID: 692010
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O5/c1-24(10-9-16-4-2-3-11-26-16)21(25)8-7-19-22-23-20(29-19)13-15-5-6-17-18(12-15)28-14-27-17/h5-6,12,16H,2-4,7-11,13-14H2,1H3
• InChIKey: IDALFGGUDBYPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0467778
• LogD (pH = 7.4): 1.046778
• Log P: 1.046778
• Molar Refractivity: 106.5838 cm^3
• Polarizability: 40.749565 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.29
• LOG S: -3.16
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 8