2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 475185
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2oc(nn2)c2occc2)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C19H19N5O2/c1-23-14-7-3-2-6-13(14)20-18(23)15-8-4-10-24(15)12-17-21-22-19(26-17)16-9-5-11-25-16/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3
• InChIKey: BMZUYJIHVYHKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-(1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-2-pyrrolidinyl)-1-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1590481
• LogD (pH = 7.4): 1.9502163
• Log P: 1.9795933
• Molar Refractivity: 107.3789 cm^3
• Polarizability: 38.270847 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.68
• LOG S: -2.17
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4