5-(2,3-dihydro-1H-isoindole-2-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 737739
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1Cc3c(C1)cccc3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-2-26-10-9-23-18-8-7-14(11-17(18)21-20(23)25)19(24)22-12-15-5-3-4-6-16(15)13-22/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: RSTWIQXREGJVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-isoindole-2-carbonyl)-1-(2-ethoxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(1,3-dihydroisoindole-2-carbonyl)-1-(2-ethoxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.273934
• LogD (pH = 7.4): 2.2739322
• Log P: 2.2739341
• Molar Refractivity: 100.9418 cm^3
• Polarizability: 37.197617 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -3.16
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5