N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 779955
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: S1(=O)(=O)CC(CNC(=O)c2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H15N3O3S/c1-7-4-11-9(13-7)10(14)12-5-8-2-3-17(15,16)6-8/h4,8H,2-3,5-6H2,1H3,(H,11,13)(H,12,14)
• InChIKey: OWPPTAQHDGAECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.28439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6662647
• LogD (pH = 7.4): -1.6644399
• Log P: -1.6643606
• Molar Refractivity: 63.0048 cm^3
• Polarizability: 24.523712 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -1.41
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3