2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}thiophene-3-sulfonamide

• ChemBase ID: 412798
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C14H18N4O4S2/c1-8(2)12-16-13(22-17-12)9-4-3-6-18(9)14(19)11-10(5-7-23-11)24(15,20)21/h5,7-9H,3-4,6H2,1-2H3,(H2,15,20,21)
• InChIKey: UEUKXRNWMMRUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.987291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7634726
• LogD (pH = 7.4): 1.7534782
• Log P: 1.7636018
• Molar Refractivity: 89.6454 cm^3
• Polarizability: 34.142254 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.7
• LOG S: -2.61
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4