3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase ID: 865708
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(ncn[nH]1)C(NC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H18N4O3S/c1-10(15-16-9-17-19-15)18-14(20)4-7-23-11-2-3-12-13(8-11)22-6-5-21-12/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,16,17,19)
• InChIKey: DEEYOBMMOUIIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1257563
• LogD (pH = 7.4): 1.0674704
• Log P: 1.1266152
• Molar Refractivity: 88.6214 cm^3
• Polarizability: 33.66429 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -3.24
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6