N-{4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]-2-chlorophenyl}propanamide

• ChemBase ID: 686684
• Molecular Formular: C18H17ClN2O4
• Molecular Mass: 360.79158
• Monoisotopic Mass: 360.08768471
• SMILES: C(=O)(Nc1cc(c(NC(=O)CC)cc1)Cl)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17ClN2O4/c1-2-17(22)21-14-5-4-12(9-13(14)19)20-18(23)8-11-3-6-15-16(7-11)25-10-24-15/h3-7,9H,2,8,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NHLYJYGLHONQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]-2-chlorophenyl}propanamide
• IUPAC Traditional name: N-{4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]-2-chlorophenyl}propanamide
• Synonyms: N-{4-[(1,3-benzodioxol-5-ylacetyl)amino]-2-chlorophenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2108204
• LogD (pH = 7.4): 3.2108188
• Log P: 3.2108204
• Molar Refractivity: 95.7045 cm^3
• Polarizability: 35.91725 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.55
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5