N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 432141
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1scc2c1OCCO2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H19N3O4S/c1-2-19(8-12-17-15(23-18-12)10-4-3-5-10)16(20)14-13-11(9-24-14)21-6-7-22-13/h9-10H,2-8H2,1H3
• InChIKey: YRRUGKYWYOTDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2773335
• LogD (pH = 7.4): 2.2773335
• Log P: 2.2773335
• Molar Refractivity: 88.706 cm^3
• Polarizability: 33.076286 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.58
• LOG S: -3.95
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5