5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 525488
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: o1c(nnc1NCC1CN(Cc2c(C)cccc2)CC1)C1CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H24N4O/c1-13-4-2-3-5-16(13)12-22-9-8-14(11-22)10-19-18-21-20-17(23-18)15-6-7-15/h2-5,14-15H,6-12H2,1H3,(H,19,21)
• InChIKey: UCKHHNYWHDDSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.906504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8897696
• LogD (pH = 7.4): 0.67812145
• Log P: 2.336864
• Molar Refractivity: 93.7137 cm^3
• Polarizability: 34.493317 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.27
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6