N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}but-3-enamide

• ChemBase ID: 627319
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c12c(CN3CC(CNC(=O)CC=C)CC3)cccc1non2
• Canonical SMILES: C=CCC(=O)NCC1CCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H20N4O2/c1-2-4-15(21)17-9-12-7-8-20(10-12)11-13-5-3-6-14-16(13)19-22-18-14/h2-3,5-6,12H,1,4,7-11H2,(H,17,21)
• InChIKey: DMQLVSCQJJWEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}but-3-enamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}but-3-enamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl}but-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.567868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8845681
• LogD (pH = 7.4): -0.20416671
• Log P: 1.193395
• Molar Refractivity: 84.8933 cm^3
• Polarizability: 33.146835 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.34
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6