4-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 767572
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S1(=O)(=O)CCN(C(=O)COCc2nc3c([nH]2)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H19N3O4S/c1-11-2-3-12-13(8-11)17-14(16-12)9-22-10-15(19)18-4-6-23(20,21)7-5-18/h2-3,8H,4-7,9-10H2,1H3,(H,16,17)
• InChIKey: SMHFTUGVZHHMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 2-{[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethoxy]methyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399739
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61023813
• LogD (pH = 7.4): -0.5010246
• Log P: -0.49938178
• Molar Refractivity: 84.2058 cm^3
• Polarizability: 34.668484 Å^3
• Polar Surface Area: 92.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.1
• Polar Surface Area: 92.36 Å^2
• Rotatable Bonds: 4