4-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 834715
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S1(=O)(=O)CCN(C(=O)CCn2c(nc3c2cccc3)CO)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCS(=O)(=O)CC1)cccc2
• InChI: InChI=1S/C15H19N3O4S/c19-11-14-16-12-3-1-2-4-13(12)18(14)6-5-15(20)17-7-9-23(21,22)10-8-17/h1-4,19H,5-11H2
• InChIKey: HHOJARSQYFJEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: {1-[3-(1,1-dioxidothiomorpholin-4-yl)-3-oxopropyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2452376
• LogD (pH = 7.4): -1.1959107
• Log P: -1.1952409
• Molar Refractivity: 84.0095 cm^3
• Polarizability: 34.673893 Å^3
• Polar Surface Area: 92.5 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: -0.37
• LOG S: -2.65
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4