2-(cyclohex-3-en-1-yl)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazole

• ChemBase ID: 634155
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: n1(c(ncc1)C1CC=CCC1)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C19H22N2O3/c1-22-16-12-18-17(23-9-10-24-18)11-15(16)13-21-8-7-20-19(21)14-5-3-2-4-6-14/h2-3,7-8,11-12,14H,4-6,9-10,13H2,1H3
• InChIKey: WHJMQQRUBGWKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-3-en-1-yl)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazole
• IUPAC Traditional name: 2-(cyclohex-3-en-1-yl)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]imidazole
• Synonyms: 2-cyclohex-3-en-1-yl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0903473
• LogD (pH = 7.4): 2.9084802
• Log P: 3.0330315
• Molar Refractivity: 92.7022 cm^3
• Polarizability: 35.32376 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.06
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4