N-(1,4-dioxan-2-ylmethyl)-3-[(1H-imidazol-2-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 634708
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NCC2OCCOC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1)NCC1COCCO1
• InChI: InChI=1S/C16H20N4O5S/c21-16(19-9-13-11-24-6-7-25-13)12-2-1-3-14(8-12)26(22,23)20-10-15-17-4-5-18-15/h1-5,8,13,20H,6-7,9-11H2,(H,17,18)(H,19,21)
• InChIKey: DMSAAQSYJCWBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-3-[(1H-imidazol-2-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-3-[(1H-imidazol-2-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-3-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859671
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2717056
• LogD (pH = 7.4): -0.6745211
• Log P: -0.64927036
• Molar Refractivity: 93.7703 cm^3
• Polarizability: 36.67928 Å^3
• Polar Surface Area: 122.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.73
• LOG S: -2.66
• Polar Surface Area: 122.41 Å^2
• Rotatable Bonds: 6