[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase ID: 728081
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c(onc1Cc1ccccc1)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4O2/c1-22(13-17-8-9-23(14-17)10-11-24-2)15-19-20-18(21-25-19)12-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: LEELHQICCFIXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC Traditional name: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• Synonyms: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7420152
• LogD (pH = 7.4): 0.19335437
• Log P: 2.1785805
• Molar Refractivity: 100.5029 cm^3
• Polarizability: 38.21921 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.33
• LOG S: -0.76
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 8