N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 853788
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-20(14-24-13-12-23-21(24)16-6-2-1-3-7-16)22-11-10-17-15-26-18-8-4-5-9-19(18)27-17/h1-9,12-13,17H,10-11,14-15H2,(H,22,25)
• InChIKey: QJQKMXKYRHZYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8701308
• LogD (pH = 7.4): 2.4138327
• Log P: 2.432519
• Molar Refractivity: 111.3966 cm^3
• Polarizability: 39.88193 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.81
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6