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

• ChemBase ID: 372754
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N3O3S/c1-2-18-20-8-10-22(18)9-3-7-21-19(23)6-13-26-15-4-5-16-17(14-15)25-12-11-24-16/h4-5,8,10,14H,2-3,6-7,9,11-13H2,1H3,(H,21,23)
• InChIKey: XVXLGIIRIWAWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9385618
• LogD (pH = 7.4): 1.7350092
• Log P: 1.9330343
• Molar Refractivity: 103.1999 cm^3
• Polarizability: 39.9603 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.29
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 9