N-cycloheptyl-3-methanesulfonamido-N-methylpropanamide

• ChemBase ID: 534388
• Molecular Formular: C12H24N2O3S
• Molecular Mass: 276.39556
• Monoisotopic Mass: 276.15076364
• SMILES: S(=O)(=O)(NCCC(=O)N(C1CCCCCC1)C)C
• Canonical SMILES: CN(C(=O)CCNS(=O)(=O)C)C1CCCCCC1
• InChI: InChI=1S/C12H24N2O3S/c1-14(11-7-5-3-4-6-8-11)12(15)9-10-13-18(2,16)17/h11,13H,3-10H2,1-2H3
• InChIKey: NWOXCANJRQPKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-methanesulfonamido-N-methylpropanamide
• IUPAC Traditional name: N-cycloheptyl-3-methanesulfonamido-N-methylpropanamide
• Synonyms: N~1~-cycloheptyl-N~1~-methyl-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28767046
• LogD (pH = 7.4): 0.2876128
• Log P: 0.2876713
• Molar Refractivity: 70.9784 cm^3
• Polarizability: 28.664581 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.09
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4