2-[methyl(pyridin-3-ylmethyl)amino]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 486524
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1onc(n1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O2/c1-13(2)17-20-18(25-21-17)15-7-5-9-23(15)16(24)12-22(3)11-14-6-4-8-19-10-14/h4,6,8,10,13,15H,5,7,9,11-12H2,1-3H3
• InChIKey: CTIXCHCESGNLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57767665
• LogD (pH = 7.4): 1.7500981
• Log P: 1.8349341
• Molar Refractivity: 95.8118 cm^3
• Polarizability: 36.328426 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -1.19
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6