(2E)-N-[2-(2-chloro-6-methoxyphenyl)phenyl]but-2-enamide

• ChemBase ID: 724650
• Molecular Formular: C17H16ClNO2
• Molecular Mass: 301.76744
• Monoisotopic Mass: 301.08695644
• SMILES: c1(c2c(NC(=O)/C=C/C)cccc2)c(Cl)cccc1OC
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1c1c(Cl)cccc1OC
• InChI: InChI=1S/C17H16ClNO2/c1-3-7-16(20)19-14-10-5-4-8-12(14)17-13(18)9-6-11-15(17)21-2/h3-11H,1-2H3,(H,19,20)/b7-3+
• InChIKey: NMZNMLWYGHMVOR-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(2-chloro-6-methoxyphenyl)phenyl]but-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(2-chloro-6-methoxyphenyl)phenyl]but-2-enamide
• Synonyms: (2E)-N-(2'-chloro-6'-methoxybiphenyl-2-yl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.447483
• LogD (pH = 7.4): 4.4474826
• Log P: 4.447483
• Molar Refractivity: 87.6464 cm^3
• Polarizability: 34.00045 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -5.04
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4