2-{[(3,5-dichloropyridin-4-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amino}ethan-1-ol

• ChemBase ID: 370957
• Molecular Formular: C17H18Cl2N2O
• Molecular Mass: 337.24362
• Monoisotopic Mass: 336.07961857
• SMILES: c1(CN(C/C=C/c2ccccc2)CCO)c(Cl)cncc1Cl
• Canonical SMILES: OCCN(Cc1c(Cl)cncc1Cl)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H18Cl2N2O/c18-16-11-20-12-17(19)15(16)13-21(9-10-22)8-4-7-14-5-2-1-3-6-14/h1-7,11-12,22H,8-10,13H2/b7-4+
• InChIKey: UHEOZINAULWITB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-dichloropyridin-4-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3,5-dichloropyridin-4-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amino}ethanol
• Synonyms: 2-{[(3,5-dichloropyridin-4-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amino}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -3.96
• Polar Surface Area: 36.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.591986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.034909
• LogD (pH = 7.4): 3.537105
• Log P: 3.5493462
• Molar Refractivity: 93.2769 cm^3
• Polarizability: 35.82037 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7