2-({2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 413309
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c1(c2sc(cc2)C2OCCCC2)n(ccn1)Cc1ncccc1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H19N3OS/c1-3-9-19-14(5-1)13-21-11-10-20-18(21)17-8-7-16(23-17)15-6-2-4-12-22-15/h1,3,5,7-11,15H,2,4,6,12-13H2
• InChIKey: SDPCAMQHYNAKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({2-[5-(oxan-2-yl)thiophen-2-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 2-({2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0451512
• LogD (pH = 7.4): 3.381163
• Log P: 3.386992
• Molar Refractivity: 100.9979 cm^3
• Polarizability: 35.700974 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -1.9
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4