N-(2H-1,3-benzodioxol-5-yl)-2-[4-(2-cyclohexylacetyl)morpholin-3-yl]acetamide

• ChemBase ID: 610223
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: N1(C(=O)CC2CCCCC2)C(CC(=O)Nc2cc3c(OCO3)cc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CC1CCCCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O5/c24-20(22-16-6-7-18-19(11-16)28-14-27-18)12-17-13-26-9-8-23(17)21(25)10-15-4-2-1-3-5-15/h6-7,11,15,17H,1-5,8-10,12-14H2,(H,22,24)
• InChIKey: PWNMCPLHMUVIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[4-(2-cyclohexylacetyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[4-(2-cyclohexylacetyl)morpholin-3-yl]acetamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-[4-(cyclohexylacetyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.332965
• LogD (pH = 7.4): 2.3329654
• Log P: 2.3329656
• Molar Refractivity: 103.6095 cm^3
• Polarizability: 40.25658 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.05
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5