2-chloro-N-methyl-5-[(E)-2-phenylethenyl]benzamide

• ChemBase ID: 488612
• Molecular Formular: C16H14ClNO
• Molecular Mass: 271.74146
• Monoisotopic Mass: 271.07639175
• SMILES: c1(C(=O)NC)c(ccc(c1)/C=C/c1ccccc1)Cl
• Canonical SMILES: CNC(=O)c1cc(/C=C/c2ccccc2)ccc1Cl
• InChI: InChI=1S/C16H14ClNO/c1-18-16(19)14-11-13(9-10-15(14)17)8-7-12-5-3-2-4-6-12/h2-11H,1H3,(H,18,19)/b8-7+
• InChIKey: PWCRKIRPGRIFCH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-5-[(E)-2-phenylethenyl]benzamide
• IUPAC Traditional name: 2-chloro-N-methyl-5-[(E)-2-phenylethenyl]benzamide
• Synonyms: 2-chloro-N-methyl-5-[(E)-2-phenylvinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380857
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9914477
• LogD (pH = 7.4): 3.9914474
• Log P: 3.991448
• Molar Refractivity: 80.2927 cm^3
• Polarizability: 30.06333 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.58
• LOG S: -4.24
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3