ethyl 2-{1-[2-(2H-1,3-benzodioxol-5-yloxy)propanamido]cyclohexyl}acetate

• ChemBase ID: 408249
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: C(=O)(NC1(CC(=O)OCC)CCCCC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H27NO6/c1-3-24-18(22)12-20(9-5-4-6-10-20)21-19(23)14(2)27-15-7-8-16-17(11-15)26-13-25-16/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: OBJQHQZWGKIZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[2-(2H-1,3-benzodioxol-5-yloxy)propanamido]cyclohexyl}acetate
• IUPAC Traditional name: ethyl 2-{1-[2-(2H-1,3-benzodioxol-5-yloxy)propanamido]cyclohexyl}acetate
• Synonyms: ethyl (1-{[2-(1,3-benzodioxol-5-yloxy)propanoyl]amino}cyclohexyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8430264
• LogD (pH = 7.4): 2.843026
• Log P: 2.8430264
• Molar Refractivity: 96.791 cm^3
• Polarizability: 38.708263 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.89
• LOG S: -3.48
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6