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

• ChemBase ID: 575472
• Molecular Formular: C19H16ClN5O3
• Molecular Mass: 397.81504
• Monoisotopic Mass: 397.09416708
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16ClN5O3/c1-25(8-17-21-13-4-3-12(20)7-14(13)22-17)9-18-23-19(24-28-18)11-2-5-15-16(6-11)27-10-26-15/h2-7H,8-10H2,1H3,(H,21,22)
• InChIKey: ULCJRWTWKHTBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3555589
• LogD (pH = 7.4): 3.7103176
• Log P: 3.7173405
• Molar Refractivity: 113.3767 cm^3
• Polarizability: 41.014458 Å^3
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.06
• LOG S: -3.35
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 5