5-(2H-1,3-benzodioxol-5-yl)-2-chloro-N-methylbenzamide

• ChemBase ID: 609286
• Molecular Formular: C15H12ClNO3
• Molecular Mass: 289.71368
• Monoisotopic Mass: 289.05057093
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12ClNO3/c1-17-15(18)11-6-9(2-4-12(11)16)10-3-5-13-14(7-10)20-8-19-13/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: WUCNHKDZHSDRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-2-chloro-N-methylbenzamide
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-2-chloro-N-methylbenzamide
• Synonyms: 5-(1,3-benzodioxol-5-yl)-2-chloro-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9220655
• LogD (pH = 7.4): 2.9220655
• Log P: 2.9220657
• Molar Refractivity: 75.741 cm^3
• Polarizability: 30.287786 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.56
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2