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

• ChemBase ID: 767906
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1nc(cn1CCNC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCn1nnc(c1)C
• InChI: InChI=1S/C16H20N4O3S/c1-12-11-20(19-18-12)6-5-17-16(21)4-9-24-13-2-3-14-15(10-13)23-8-7-22-14/h2-3,10-11H,4-9H2,1H3,(H,17,21)
• InChIKey: OBAQRAXEHNTYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.904868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1226168
• LogD (pH = 7.4): 1.1226221
• Log P: 1.1226223
• Molar Refractivity: 103.2673 cm^3
• Polarizability: 35.430073 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.21
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7