3-(azocan-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase ID: 666063
• Molecular Formular: C14H29N3O3S
• Molecular Mass: 319.46336
• Monoisotopic Mass: 319.1929628
• SMILES: S(=O)(=O)(N(CCNC(=O)CCN1CCCCCCC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C14H29N3O3S/c1-16(21(2,19)20)13-9-15-14(18)8-12-17-10-6-4-3-5-7-11-17/h3-13H2,1-2H3,(H,15,18)
• InChIKey: GGPLEUUSVSWKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• Synonyms: 3-azocan-1-yl-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.697286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6675193
• LogD (pH = 7.4): -2.8517423
• Log P: -0.1980199
• Molar Refractivity: 84.7263 cm^3
• Polarizability: 33.860867 Å^3
• Polar Surface Area: 69.72 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: 2.04
• LOG S: -3.27
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6