3-(azocan-1-yl)-N-(2-methanesulfonylethyl)propanamide

• ChemBase ID: 335228
• Molecular Formular: C13H26N2O3S
• Molecular Mass: 290.42214
• Monoisotopic Mass: 290.1664137
• SMILES: S(=O)(=O)(CCNC(=O)CCN1CCCCCCC1)C
• Canonical SMILES: O=C(NCCS(=O)(=O)C)CCN1CCCCCCC1
• InChI: InChI=1S/C13H26N2O3S/c1-19(17,18)12-8-14-13(16)7-11-15-9-5-3-2-4-6-10-15/h2-12H2,1H3,(H,14,16)
• InChIKey: XJUBGUJKHRIDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-(2-methanesulfonylethyl)propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-(2-methanesulfonylethyl)propanamide
• Synonyms: 3-azocan-1-yl-N-[2-(methylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 30.876352 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.641656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2959561
• LogD (pH = 7.4): -1.5956734
• Log P: -0.25890505
• Molar Refractivity: 76.9024 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.33