1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 781399
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C13H20N4O2/c1-4-5-6-11-14-15-12(19-11)13(18)17-8-7-10(9-17)16(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+
• InChIKey: ZFJZNDBDGDUVFB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazole-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1482615
• LogD (pH = 7.4): -1.4779005
• Log P: -0.05211451
• Molar Refractivity: 75.3045 cm^3
• Polarizability: 27.287672 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.06
• LOG S: -2.39
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4