N-(cyclohex-1-en-1-ylmethyl)-2-(ethanesulfonyl)propanamide

• ChemBase ID: 530153
• Molecular Formular: C12H21NO3S
• Molecular Mass: 259.36504
• Monoisotopic Mass: 259.12421454
• SMILES: S(=O)(=O)(C(C(=O)NCC1=CCCCC1)C)CC
• Canonical SMILES: CCS(=O)(=O)C(C(=O)NCC1=CCCCC1)C
• InChI: InChI=1S/C12H21NO3S/c1-3-17(15,16)10(2)12(14)13-9-11-7-5-4-6-8-11/h7,10H,3-6,8-9H2,1-2H3,(H,13,14)
• InChIKey: LPGZNSXOVFTJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-(ethanesulfonyl)propanamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-(ethanesulfonyl)propanamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-2-(ethylsulfonyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.910722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91456306
• LogD (pH = 7.4): 0.90154517
• Log P: 0.9147316
• Molar Refractivity: 68.765 cm^3
• Polarizability: 27.266161 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -3.38
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5