{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase ID: 857327
• Molecular Formular: C20H18ClN5O3
• Molecular Mass: 411.84162
• Monoisotopic Mass: 411.10981714
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H18ClN5O3/c1-26(7-6-18-22-14-4-3-13(21)9-15(14)23-18)10-19-24-20(25-29-19)12-2-5-16-17(8-12)28-11-27-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: ZIHAPNYAPWRZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(5-chloro-1H-benzimidazol-2-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8662015
• LogD (pH = 7.4): 3.6561246
• Log P: 3.9081209
• Molar Refractivity: 118.0761 cm^3
• Polarizability: 42.77555 Å^3
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.16
• LOG S: -3.94
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 6