1-cyclohexyl-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 824899
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1(nc(on1)CN1CCN(C2CCCCC2)CCC1)c1sccc1
• Canonical SMILES: C1CCC(CC1)N1CCCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-2-6-15(7-3-1)22-10-5-9-21(11-12-22)14-17-19-18(20-23-17)16-8-4-13-24-16/h4,8,13,15H,1-3,5-7,9-12,14H2
• InChIKey: AQTIHUSZEOAVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-cyclohexyl-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.05754978
• LogD (pH = 7.4): 1.2034307
• Log P: 3.4838722
• Molar Refractivity: 108.7745 cm^3
• Polarizability: 38.084072 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: 3.67
• LOG S: -2.05
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4