1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 513033
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(noc1c1ccccc1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-7-17(8-3-1)18-21-19(22-25-18)24-11-5-10-23(12-13-24)15-16-6-4-9-20-14-16/h1-4,6-9,14H,5,10-13,15H2
• InChIKey: HABZTXHYIHUJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.78
• LOG S: -0.86
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.5449119
• LogD (pH = 7.4): 2.2878728
• Log P: 2.8767517
• Molar Refractivity: 109.5215 cm^3
• Polarizability: 37.388687 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0