N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methanesulfonyl-N-(pentan-3-yl)acetamide

• ChemBase ID: 452284
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(CC(=O)N(Cc1cc2c(OCO2)cc1)C(CC)CC)C
• Canonical SMILES: CCC(N(C(=O)CS(=O)(=O)C)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C16H23NO5S/c1-4-13(5-2)17(16(18)10-23(3,19)20)9-12-6-7-14-15(8-12)22-11-21-14/h6-8,13H,4-5,9-11H2,1-3H3
• InChIKey: ZZASNNAIIBBJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methanesulfonyl-N-(pentan-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methanesulfonyl-N-(pentan-3-yl)acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.524707
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4397136
• LogD (pH = 7.4): 1.408743
• Log P: 1.4401231
• Molar Refractivity: 86.5791 cm^3
• Polarizability: 34.796303 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -4.16
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7