3-(2H-1,3-benzodioxol-5-yl)-N-[2-(methylsulfanyl)ethyl]-3-phenylpropanamide

• ChemBase ID: 773717
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: c1(C(CC(=O)NCCSC)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: CSCCNC(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C19H21NO3S/c1-24-10-9-20-19(21)12-16(14-5-3-2-4-6-14)15-7-8-17-18(11-15)23-13-22-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: SUTYTZAUCWIOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(methylsulfanyl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(methylsulfanyl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[2-(methylthio)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3087218
• LogD (pH = 7.4): 3.3087218
• Log P: 3.3087218
• Molar Refractivity: 96.2219 cm^3
• Polarizability: 37.69853 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.65
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6