4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine

• ChemBase ID: 625910
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)CC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C(c1ccccn1)Cn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N4O3/c1-2-6-23-18(3-1)19(25-9-11-27-12-10-25)16-26-8-7-24-22(26)17-4-5-20-21(15-17)29-14-13-28-20/h1-8,15,19H,9-14,16H2
• InChIKey: DOYXVPNQAXRRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• IUPAC Traditional name: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• Synonyms: 4-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-1-pyridin-2-ylethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1758164
• LogD (pH = 7.4): 2.185089
• Log P: 2.2167275
• Molar Refractivity: 118.7409 cm^3
• Polarizability: 42.86329 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.53
• LOG S: -1.06
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 5