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

• ChemBase ID: 350157
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1c(noc1CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O3/c1-2-5-18-13-20(12-17(18)4-1)28-9-3-8-27(10-11-28)15-23-25-24(26-31-23)19-6-7-21-22(14-19)30-16-29-21/h1-2,4-7,14,20H,3,8-13,15-16H2
• InChIKey: OCJXTNNYOUJAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5702539
• LogD (pH = 7.4): 2.1767514
• Log P: 3.927577
• Molar Refractivity: 128.9847 cm^3
• Polarizability: 45.782803 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.24
• LOG S: -2.22
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4