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

• ChemBase ID: 669504
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(C(CNC(=O)CCSc2cc3c(OCCO3)cc2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H26N2O3S/c1-2-20-8-3-4-14(20)13-19-18(21)7-11-24-15-5-6-16-17(12-15)23-10-9-22-16/h5-6,12,14H,2-4,7-11,13H2,1H3,(H,19,21)
• InChIKey: NGSMZEYUEIBCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.13006
• LogD (pH = 7.4): 0.5298651
• Log P: 1.983564
• Molar Refractivity: 97.3053 cm^3
• Polarizability: 38.10303 Å^3
• Polar Surface Area: 50.8 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: 3.34
• LOG S: -4.61
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7