2-(2,3-dimethylphenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase ID: 573293
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: S(=O)(=O)(N(CCNC(=O)COc1c(c(ccc1)C)C)C)C
• Canonical SMILES: O=C(COc1cccc(c1C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H22N2O4S/c1-11-6-5-7-13(12(11)2)20-10-14(17)15-8-9-16(3)21(4,18)19/h5-7H,8-10H2,1-4H3,(H,15,17)
• InChIKey: IDPTTYMFZQDSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• Synonyms: 2-(2,3-dimethylphenoxy)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.909843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47771177
• LogD (pH = 7.4): 0.47771174
• Log P: 0.47771177
• Molar Refractivity: 81.2984 cm^3
• Polarizability: 32.148865 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.08
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6