N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 326369
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)CCC1CCCCO1
• InChI: InChI=1S/C20H26N4O2/c1-23(14-12-18-11-5-6-15-26-18)20(25)19-16-24(22-21-19)13-7-10-17-8-3-2-4-9-17/h2-4,7-10,16,18H,5-6,11-15H2,1H3/b10-7+
• InChIKey: DRSKTNGGSLWDGE-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(oxan-2-yl)ethyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9615788
• LogD (pH = 7.4): 2.961579
• Log P: 2.961579
• Molar Refractivity: 114.4705 cm^3
• Polarizability: 38.749474 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -4.33
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7