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

• ChemBase ID: 415436
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: n1c(noc1CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O/c24-20-8-6-17(7-9-20)23-25-22(29-26-23)16-27-10-3-11-28(13-12-27)21-14-18-4-1-2-5-19(18)15-21/h1-2,4-9,21H,3,10-16H2
• InChIKey: JVYDSUZGTNVTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4464592
• LogD (pH = 7.4): 3.0533135
• Log P: 4.8046665
• Molar Refractivity: 128.0226 cm^3
• Polarizability: 45.188435 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -3.73
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4