N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 532865
• Molecular Formular: C14H18N6O3S
• Molecular Mass: 350.39612
• Monoisotopic Mass: 350.11610947
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(c3nn(nn3)CC)ccc2)CC1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H18N6O3S/c1-2-20-17-13(16-18-20)11-4-3-5-12(10-11)15-14(21)19-6-8-24(22,23)9-7-19/h3-5,10H,2,6-9H2,1H3,(H,15,21)
• InChIKey: UDSANDWWKSQWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074004
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.78103524
• LogD (pH = 7.4): 0.78103435
• Log P: 0.78103524
• Molar Refractivity: 112.3197 cm^3
• Polarizability: 34.338165 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -2.71
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3