N-{1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}thian-4-amine

• ChemBase ID: 410177
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1c(onc1c1ccc(cc1)C)C(NC1CCSCC1)C
• Canonical SMILES: CC(c1onc(n1)c1ccc(cc1)C)NC1CCSCC1
• InChI: InChI=1S/C16H21N3OS/c1-11-3-5-13(6-4-11)15-18-16(20-19-15)12(2)17-14-7-9-21-10-8-14/h3-6,12,14,17H,7-10H2,1-2H3
• InChIKey: QCTLNRACSIMZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}thian-4-amine
• IUPAC Traditional name: N-{1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}thian-4-amine
• Synonyms: N-{1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4253812
• LogD (pH = 7.4): 3.1428318
• Log P: 3.6739435
• Molar Refractivity: 98.6484 cm^3
• Polarizability: 34.228096 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -2.5
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4