4-(1-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-2-methylpropan-2-yl)morpholine

• ChemBase ID: 465086
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)CC(N1CCOCC1)(C)C
• Canonical SMILES: CC(c1nccn1CC(N1CCOCC1)(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O3/c1-16(12-17-4-5-18-19(13-17)27-15-26-18)20-22-6-7-23(20)14-21(2,3)24-8-10-25-11-9-24/h4-7,13,16H,8-12,14-15H2,1-3H3
• InChIKey: ZOSWONZEIRTQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-2-methylpropan-2-yl)morpholine
• IUPAC Traditional name: 4-(1-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}-2-methylpropan-2-yl)morpholine
• Synonyms: 4-(2-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}-1,1-dimethylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.87927675
• LogD (pH = 7.4): 2.7772946
• Log P: 3.1439407
• Molar Refractivity: 104.1651 cm^3
• Polarizability: 40.711433 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -3.23
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6