N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 502570
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: c1(n(c(cn1)CNC(=O)c1sc(cc1)C1OCCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H19N3O2S2/c1-18-10(9-17-15(18)21-2)8-16-14(19)13-6-5-12(22-13)11-4-3-7-20-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: MVVNZBUIVBDNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4016268
• LogD (pH = 7.4): 2.4950106
• Log P: 2.4963717
• Molar Refractivity: 90.0592 cm^3
• Polarizability: 34.11942 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -3.04
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5