2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

• ChemBase ID: 839393
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(c(C(=O)N)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)c1ccccc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13NO3/c16-15(17)12-4-2-1-3-11(12)10-5-6-13-14(9-10)19-8-7-18-13/h1-6,9H,7-8H2,(H2,16,17)
• InChIKey: UKMBYUQGTVZVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9842436
• LogD (pH = 7.4): 1.984244
• Log P: 1.984244
• Molar Refractivity: 71.23 cm^3
• Polarizability: 28.413958 Å^3
• Polar Surface Area: 61.55 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: 2.03
• LOG S: -2.8
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2