N-(2-{[1-(azepan-1-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 838303
• Molecular Formular: C13H29N3O2S
• Molecular Mass: 291.45326
• Monoisotopic Mass: 291.19804818
• SMILES: S(=O)(=O)(N(CCNC(CN1CCCCCC1)C)C)C
• Canonical SMILES: CC(CN1CCCCCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H29N3O2S/c1-13(12-16-9-6-4-5-7-10-16)14-8-11-15(2)19(3,17)18/h13-14H,4-12H2,1-3H3
• InChIKey: WFLUZRRBNIDRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(azepan-1-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[1-(azepan-1-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-{2-[(2-azepan-1-yl-1-methylethyl)amino]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3402402
• LogD (pH = 7.4): -1.9397411
• Log P: 0.27785355
• Molar Refractivity: 79.7656 cm^3
• Polarizability: 32.310062 Å^3
• Polar Surface Area: 52.65 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: 1.82
• LOG S: -1.87
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6