1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane

• ChemBase ID: 402370
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-31-23-9-8-19(14-24(23)32-2)15-25-27-26(33-28-25)18-29-10-5-11-30(13-12-29)22-16-20-6-3-4-7-21(20)17-22/h3-4,6-9,14,22H,5,10-13,15-18H2,1-2H3
• InChIKey: JGVXBFNXAJXMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.46346706
• LogD (pH = 7.4): 2.06338
• Log P: 3.8110876
• Molar Refractivity: 130.0794 cm^3
• Polarizability: 49.430916 Å^3
• Polar Surface Area: 63.86 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: 3.21
• LOG S: -2.82
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5