(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 659272
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nn[nH]n1)c1ccc(CN(C/C=C/c2ccccc2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1ccc(cc1)c1n[nH]nn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-26-15-14-25(13-5-8-17-6-3-2-4-7-17)16-18-9-11-19(12-10-18)20-21-23-24-22-20/h2-12H,13-16H2,1H3,(H,21,22,23,24)/b8-5+
• InChIKey: RCXRQYRXTADUSO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: (2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl][4-(2H-tetrazol-5-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.775471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7571965
• LogD (pH = 7.4): 3.42402
• Log P: 3.4698873
• Molar Refractivity: 117.9376 cm^3
• Polarizability: 40.209023 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -4.12
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 9