N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase ID: 818683
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)CC(=C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-25(14-15(2)3)21(26)12-11-20-24-23-19(27-20)10-9-16-13-22-18-8-6-5-7-17(16)18/h5-8,13,22H,2,4,9-12,14H2,1,3H3
• InChIKey: MIBWVZPOUSWRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC Traditional name: N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• Synonyms: N-ethyl-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(2-methyl-2-propen-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3751767
• LogD (pH = 7.4): 2.375177
• Log P: 2.375177
• Molar Refractivity: 106.9766 cm^3
• Polarizability: 41.298737 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -5.12
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8