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

• ChemBase ID: 357188
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: n1c(scc1CNC(=O)CCc1nnc(o1)CCc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-14(2)21-23-16(13-29-21)12-22-18(26)8-10-20-25-24-19(28-20)9-7-15-5-4-6-17(11-15)27-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,22,26)
• InChIKey: WCCXAXKUFIPKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3943713
• LogD (pH = 7.4): 2.3949654
• Log P: 2.394973
• Molar Refractivity: 112.2042 cm^3
• Polarizability: 42.505417 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -5.48
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8