3-(cyclohex-1-en-1-yl)-4-methoxy-N-methylbenzamide

• ChemBase ID: 678082
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1(cc(C(=O)NC)ccc1OC)C1=CCCCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C1=CCCCC1)OC
• InChI: InChI=1S/C15H19NO2/c1-16-15(17)12-8-9-14(18-2)13(10-12)11-6-4-3-5-7-11/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)
• InChIKey: KXXUEHOBOLPGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohex-1-en-1-yl)-4-methoxy-N-methylbenzamide
• IUPAC Traditional name: 3-(cyclohex-1-en-1-yl)-4-methoxy-N-methylbenzamide
• Synonyms: 3-cyclohex-1-en-1-yl-4-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.893636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7380338
• LogD (pH = 7.4): 2.738034
• Log P: 2.738034
• Molar Refractivity: 73.5379 cm^3
• Polarizability: 27.668875 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -3.76
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3