2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-6-chloro-1H-1,3-benzodiazole

• ChemBase ID: 416842
• Molecular Formular: C21H18ClN5O3
• Molecular Mass: 423.85232
• Monoisotopic Mass: 423.10981714
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18ClN5O3/c22-13-4-5-14-15(9-13)24-21(23-14)16-2-1-7-27(16)10-19-25-20(26-30-19)12-3-6-17-18(8-12)29-11-28-17/h3-6,8-9,16H,1-2,7,10-11H2,(H,23,24)
• InChIKey: AVKDGWMQNKQDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-6-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-5-chloro-3H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-6-chloro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03876
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6273026
• LogD (pH = 7.4): 4.249267
• Log P: 4.2671256
• Molar Refractivity: 120.663 cm^3
• Polarizability: 43.966366 Å^3
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.69
• LOG S: -4.41
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 4