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

• ChemBase ID: 376629
• Molecular Formular: C20H18N4O2S2
• Molecular Mass: 410.51252
• Monoisotopic Mass: 410.08711784
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCc2oc(nn2)c2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H18N4O2S2/c25-18(8-7-17-22-23-19(26-17)13-9-11-27-12-13)24-10-3-5-15(24)20-21-14-4-1-2-6-16(14)28-20/h1-2,4,6,9,11-12,15H,3,5,7-8,10H2
• InChIKey: XJWSVHSKRXOLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9038107
• LogD (pH = 7.4): 2.9038534
• Log P: 2.903854
• Molar Refractivity: 118.4372 cm^3
• Polarizability: 42.65874 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.13
• LOG S: -5.39
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5