N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 715353
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CCS(=O)(=O)CC1)C)CC
• Canonical SMILES: CCn1c2cc(NC(=O)N3CCS(=O)(=O)CC3)c(cc2n(c1=O)CC)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-20-14-10-12(3)13(11-15(14)21(5-2)17(20)23)18-16(22)19-6-8-26(24,25)9-7-19/h10-11H,4-9H2,1-3H3,(H,18,22)
• InChIKey: GQXDCAUGHJJCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.375701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47431922
• LogD (pH = 7.4): 0.47431877
• Log P: 0.47431922
• Molar Refractivity: 99.6999 cm^3
• Polarizability: 37.960205 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.51
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 3