N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase ID: 623615
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C15H17N3O4S/c1-10-2-3-12-13(6-10)18-14(17-12)7-22-8-15(19)16-11-4-5-23(20,21)9-11/h2-6,11H,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: WRZWIROHGZUBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39802268
• LogD (pH = 7.4): -0.2888114
• Log P: -0.2871663
• Molar Refractivity: 84.1684 cm^3
• Polarizability: 34.42266 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.23
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5