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

• ChemBase ID: 423753
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(n(ccn1)CC)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-2-20-7-6-18-16(20)12-19-17(21)5-10-24-13-3-4-14-15(11-13)23-9-8-22-14/h3-4,6-7,11H,2,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: RGHJVAQCOPSFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0980835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86463934
• LogD (pH = 7.4): 1.3853168
• Log P: 1.4022006
• Molar Refractivity: 93.8661 cm^3
• Polarizability: 36.28128 Å^3
• Polar Surface Area: 65.38 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: 1.85
• LOG S: -3.31
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7