2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase ID: 770074
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N5OS/c1-13-9-10-15(24(13)2)19-23-22-18(26-19)12-25-11-5-7-16(25)20-21-14-6-3-4-8-17(14)27-20/h3-4,6,8-10,16H,5,7,11-12H2,1-2H3
• InChIKey: AJSUOTVLRGMFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• Synonyms: 2-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8454571
• LogD (pH = 7.4): 2.9095063
• Log P: 2.972761
• Molar Refractivity: 116.9342 cm^3
• Polarizability: 41.839394 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -3.0
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4