3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-methylphenyl)propyl]propanamide

• ChemBase ID: 564459
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c1-3-20(17-10-8-16(2)9-11-17)26-22(29)12-13-23-27-28-24(30-23)14-18-15-25-21-7-5-4-6-19(18)21/h4-11,15,20,25H,3,12-14H2,1-2H3,(H,26,29)
• InChIKey: QKURFWIVKGNGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.35
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.28

JChem

• Molar Refractivity: 117.8822 cm^3
• Polarizability: 45.611946 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.032987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5525048
• LogD (pH = 7.4): 3.552505
• Log P: 3.552505