2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-acetamidobenzamide

• ChemBase ID: 786744
• Molecular Formular: C18H17ClN2O4
• Molecular Mass: 360.79158
• Monoisotopic Mass: 360.08768471
• SMILES: c1(C(=O)NCC2Oc3c(OC2)cccc3)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC1COc2c(O1)cccc2)Cl
• InChI: InChI=1S/C18H17ClN2O4/c1-11(22)21-12-6-7-15(19)14(8-12)18(23)20-9-13-10-24-16-4-2-3-5-17(16)25-13/h2-8,13H,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DJNNLBVTSCGATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-acetamidobenzamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-acetamidobenzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.213741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2639377
• LogD (pH = 7.4): 2.263937
• Log P: 2.2639377
• Molar Refractivity: 94.4175 cm^3
• Polarizability: 35.725994 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.65
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4