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

• ChemBase ID: 479867
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(n(cnn1)CCC)C(NC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)CCSc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-7-22-12-19-21-18(22)13(2)20-17(23)6-10-26-14-4-5-15-16(11-14)25-9-8-24-15/h4-5,11-13H,3,6-10H2,1-2H3,(H,20,23)
• InChIKey: LDOHNOAOWPUTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5329239
• LogD (pH = 7.4): 1.5330318
• Log P: 1.5330355
• Molar Refractivity: 103.1002 cm^3
• Polarizability: 39.096134 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.2
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8