(3E)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hex-3-enamide

• ChemBase ID: 339526
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N(C(=O)C/C=C/CC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CC/C=C/CC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H24N2O2/c1-2-3-4-10-17(20)19(14-16-9-7-12-21-16)13-15-8-5-6-11-18-15/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3/b4-3+
• InChIKey: VQYKGRRIEJIWDT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hex-3-enamide
• IUPAC Traditional name: (3E)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)hex-3-enamide
• Synonyms: (3E)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)hex-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.078561
• LogD (pH = 7.4): 2.096018
• Log P: 2.0962455
• Molar Refractivity: 83.994 cm^3
• Polarizability: 32.45457 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -1.89
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7