N-[2-(azepan-1-yl)ethyl]-2-(ethanesulfonyl)-N-(propan-2-yl)propanamide

• ChemBase ID: 674319
• Molecular Formular: C16H32N2O3S
• Molecular Mass: 332.50188
• Monoisotopic Mass: 332.21336389
• SMILES: C(=O)(C(S(=O)(=O)CC)C)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CCS(=O)(=O)C(C(=O)N(C(C)C)CCN1CCCCCC1)C
• InChI: InChI=1S/C16H32N2O3S/c1-5-22(20,21)15(4)16(19)18(14(2)3)13-12-17-10-8-6-7-9-11-17/h14-15H,5-13H2,1-4H3
• InChIKey: DPLBQAHMBDMLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-2-(ethanesulfonyl)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-2-(ethanesulfonyl)-N-isopropylpropanamide
• Synonyms: N-(2-azepan-1-ylethyl)-2-(ethylsulfonyl)-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.858335
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14625514
• LogD (pH = 7.4): 1.253959
• Log P: 1.3319515
• Molar Refractivity: 91.0732 cm^3
• Polarizability: 36.386696 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -4.95
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7