4-[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 843849
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S1(=O)(=O)CCN(C(=O)c2cc3[nH]c(=O)n(c3cc2)CCOCC)CC1
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H21N3O5S/c1-2-24-8-5-19-14-4-3-12(11-13(14)17-16(19)21)15(20)18-6-9-25(22,23)10-7-18/h3-4,11H,2,5-10H2,1H3,(H,17,21)
• InChIKey: BWFAROORJJWTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-1-(2-ethoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5414097
• LogD (pH = 7.4): -0.54141146
• Log P: -0.54140955
• Molar Refractivity: 93.3764 cm^3
• Polarizability: 35.590908 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.42
• LOG S: -1.84
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 5