[(3-methylthiophen-2-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 698831
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n1c(noc1CN(Cc1c(ccs1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1sccc1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3OS/c1-3-10-21(12-16-14(2)9-11-23-16)13-17-19-18(20-22-17)15-7-5-4-6-8-15/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: AXBCKEJOTFNTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylthiophen-2-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(3-methylthiophen-2-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• Synonyms: N-[(3-methyl-2-thienyl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.20775 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.738586
• LogD (pH = 7.4): 5.0048985
• Log P: 5.114936
• Molar Refractivity: 105.6613 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 4.06
• LOG S: -4.04