[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 738247
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c(cc(o1)CN(CC(Cc1cc2c(OCO2)cc1)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23N3O3/c1-15(8-16-5-6-20-21(9-16)26-14-25-20)12-24(2)13-18-10-19(23-27-18)17-4-3-7-22-11-17/h3-7,9-11,15H,8,12-14H2,1-2H3
• InChIKey: GXSOPZLWARHXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N,2-dimethyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26331362
• LogD (pH = 7.4): 1.8894644
• Log P: 3.4605017
• Molar Refractivity: 102.7346 cm^3
• Polarizability: 40.924587 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.03
• LOG S: -3.44
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7