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

• ChemBase ID: 693845
• Molecular Formular: C16H18N2O3S2
• Molecular Mass: 350.45572
• Monoisotopic Mass: 350.07588445
• SMILES: n1c(scc1)CCNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCc1nccs1
• InChI: InChI=1S/C16H18N2O3S2/c19-15(17-5-3-16-18-6-10-23-16)4-9-22-12-1-2-13-14(11-12)21-8-7-20-13/h1-2,6,10-11H,3-5,7-9H2,(H,17,19)
• InChIKey: IFLMZYGVKYIQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8356078
• LogD (pH = 7.4): 1.8359872
• Log P: 1.8359921
• Molar Refractivity: 91.1738 cm^3
• Polarizability: 35.504173 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.47
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7