[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase ID: 471848
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: c1(nc(on1)CN(C(c1cc2c(OCCO2)cc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3/c1-19(22-13-14-23-24(17-22)32-16-15-31-23)30(2)18-25-28-27(29-33-25)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,19,26H,15-16,18H2,1-2H3
• InChIKey: MENBTDISMSLURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.487163
• LogD (pH = 7.4): 5.429279
• Log P: 5.4745708
• Molar Refractivity: 128.5484 cm^3
• Polarizability: 49.166985 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.6
• LOG S: -4.85
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7