3-methanesulfonamido-N-methyl-N-(oxan-2-ylmethyl)propanamide

• ChemBase ID: 531436
• Molecular Formular: C11H22N2O4S
• Molecular Mass: 278.36838
• Monoisotopic Mass: 278.13002819
• SMILES: S(=O)(=O)(NCCC(=O)N(CC1OCCCC1)C)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C11H22N2O4S/c1-13(9-10-5-3-4-8-17-10)11(14)6-7-12-18(2,15)16/h10,12H,3-9H2,1-2H3
• InChIKey: AUXINWLOMBBCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-methyl-N-(oxan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-methanesulfonamido-N-methyl-N-(oxan-2-ylmethyl)propanamide
• Synonyms: N~1~-methyl-N~3~-(methylsulfonyl)-N~1~-(tetrahydro-2H-pyran-2-ylmethyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.093011
• LogD (pH = 7.4): -1.0930687
• Log P: -1.0930102
• Molar Refractivity: 68.2189 cm^3
• Polarizability: 27.570126 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.04
• LOG S: -1.65
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5