N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 617593
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1nc2c([nH]1)cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N4O2S/c1-16(2)15(22)20-12(9-23-16)14(21)17-8-7-13-18-10-5-3-4-6-11(10)19-13/h3-6,12H,7-9H2,1-2H3,(H,17,21)(H,18,19)(H,20,22)
• InChIKey: YUNMPPNLGOWQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.000659
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.57815653
• LogD (pH = 7.4): 0.80093795
• Log P: 0.80486566
• Molar Refractivity: 89.3825 cm^3
• Polarizability: 35.970955 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.02
• LOG S: -2.5
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4