N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 616931
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C14H18N4O3S/c1-3-4-18-8-15-17-13(18)9(2)16-14(19)12-11-10(7-22-12)20-5-6-21-11/h7-9H,3-6H2,1-2H3,(H,16,19)
• InChIKey: FLQKRNWEDPXNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86395305
• LogD (pH = 7.4): 0.86406285
• Log P: 0.86406463
• Molar Refractivity: 83.6542 cm^3
• Polarizability: 30.90986 Å^3
• Polar Surface Area: 78.27 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: 0.71
• LOG S: -2.16
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5