N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 466910
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C13H15N3O3S/c1-8-5-14-10(15-8)6-16(2)13(17)12-11-9(7-20-12)18-3-4-19-11/h5,7H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: CVPZGSYJCWVQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12050742
• LogD (pH = 7.4): 0.48858765
• Log P: 0.5077919
• Molar Refractivity: 74.263 cm^3
• Polarizability: 28.092033 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.57
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3