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

• ChemBase ID: 380272
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: c1(nc(sc1C)C)C(NC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(c1nc(sc1C)C)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N5O2S/c1-13(22-14(2)30-15(3)25-22)24-19(28)9-11-21-27-26-20(29-21)10-8-16-12-23-18-7-5-4-6-17(16)18/h4-7,12-13,23H,8-11H2,1-3H3,(H,24,28)
• InChIKey: FNSRVDDJVCDAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6191914
• LogD (pH = 7.4): 2.6224666
• Log P: 2.6225092
• Molar Refractivity: 117.1763 cm^3
• Polarizability: 45.06451 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -6.5
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 8