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

• ChemBase ID: 554772
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C24H24N4O4/c1-16-12-18-4-2-3-5-19(18)28(16)11-10-25-22(29)8-9-23-26-27-24(32-23)14-17-6-7-20-21(13-17)31-15-30-20/h2-7,12-13H,8-11,14-15H2,1H3,(H,25,29)
• InChIKey: CCRJMCWXYRRGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2237046
• LogD (pH = 7.4): 2.2237048
• Log P: 2.2237048
• Molar Refractivity: 119.1879 cm^3
• Polarizability: 46.22601 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.77
• LOG S: -5.71
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 8