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

• ChemBase ID: 487246
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c1(nc(c(o1)C)CN(C(c1cc2c(OCCO2)cc1)C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1nc(c(o1)C)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C25H30N2O5/c1-15-21(28-5)10-8-19(24(15)29-6)25-26-20(17(3)32-25)14-27(4)16(2)18-7-9-22-23(13-18)31-12-11-30-22/h7-10,13,16H,11-12,14H2,1-6H3
• InChIKey: IODSOJRNAHYGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.199422
• LogD (pH = 7.4): 3.7529671
• Log P: 4.014597
• Molar Refractivity: 132.9956 cm^3
• Polarizability: 47.939423 Å^3
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.99
• LOG S: -3.85
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 5