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

• ChemBase ID: 421129
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C22H25N5O2S/c1-15-19(30-14-25-15)7-4-12-23-20(28)9-11-22-27-26-21(29-22)10-8-16-13-24-18-6-3-2-5-17(16)18/h2-3,5-6,13-14,24H,4,7-12H2,1H3,(H,23,28)
• InChIKey: QYXFJQVGTKFCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2000508
• LogD (pH = 7.4): 2.2003827
• Log P: 2.200387
• Molar Refractivity: 117.5932 cm^3
• Polarizability: 45.14376 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -6.22
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 10