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

• ChemBase ID: 499298
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(onc1c1ccccc1)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N4OS/c1-2-6-15(7-3-1)17-19-18(23-20-17)22-10-5-9-21(11-12-22)14-16-8-4-13-24-16/h1-4,6-8,13H,5,9-12,14H2
• InChIKey: JTISYYVTOMMNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7934777
• LogD (pH = 7.4): 3.5838287
• Log P: 4.576534
• Molar Refractivity: 108.4051 cm^3
• Polarizability: 36.93624 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: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -3.19
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4