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

• ChemBase ID: 713539
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H24N4O4/c29-22(25-12-11-17-15-30-20-7-3-4-8-21(20)31-17)9-10-23-27-28-24(32-23)13-16-14-26-19-6-2-1-5-18(16)19/h1-8,14,17,26H,9-13,15H2,(H,25,29)
• InChIKey: HQHCJSDANXKEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8100932
• LogD (pH = 7.4): 1.8100932
• Log P: 1.8100932
• Molar Refractivity: 118.8676 cm^3
• Polarizability: 46.31098 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -5.92
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 8