N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 535491
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(c(ncc1)CC)CCC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-2-16-18-8-10-20(16)9-7-17(21)19-11-13-12-22-14-5-3-4-6-15(14)23-13/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H,19,21)
• InChIKey: USJCZPJPOSOMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(2-ethyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41444728
• LogD (pH = 7.4): 1.211462
• Log P: 1.4084024
• Molar Refractivity: 85.1966 cm^3
• Polarizability: 33.23916 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: 1.02
• LOG S: -2.37
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6