N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 481472
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C23H27N3O3/c1-26(19-10-6-8-17-7-4-5-9-18(17)19)15-23-24-22(25-29-23)14-16-11-12-20(27-2)21(13-16)28-3/h4-5,7,9,11-13,19H,6,8,10,14-15H2,1-3H3
• InChIKey: VZKCFRYVPJSDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8605583
• LogD (pH = 7.4): 4.297191
• Log P: 4.476869
• Molar Refractivity: 113.6109 cm^3
• Polarizability: 43.1829 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: 3.79
• LOG S: -3.33
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5