3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 553419
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O2S/c28-21(27-12-3-6-18(27)22-23-11-13-30-22)10-9-20-26-25-19(29-20)8-7-15-14-24-17-5-2-1-4-16(15)17/h1-2,4-5,11,13-14,18,24H,3,6-10,12H2
• InChIKey: MMHAHSNTSREDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 3-[2-(5-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]propyl}-1,3,4-oxadiazol-2-yl)ethyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.13493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1177788
• LogD (pH = 7.4): 2.1179419
• Log P: 2.1179438
• Molar Refractivity: 115.2176 cm^3
• Polarizability: 44.50327 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -5.98
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7