3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 513789
• Molecular Formular: C23H20N4O4S
• Molecular Mass: 448.4943
• Monoisotopic Mass: 448.12052614
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCc2oc(nn2)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N4O4S/c28-21(27-11-3-5-16(27)23-24-15-4-1-2-6-19(15)32-23)10-9-20-25-26-22(31-20)14-7-8-17-18(12-14)30-13-29-17/h1-2,4,6-8,12,16H,3,5,9-11,13H2
• InChIKey: KADTVYPDUCGYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-(1-{3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7466023
• LogD (pH = 7.4): 2.746645
• Log P: 2.7466455
• Molar Refractivity: 127.0983 cm^3
• Polarizability: 46.455273 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.11
• LOG S: -4.73
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5