N-(2H-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethyl]morpholine-4-carboxamide

• ChemBase ID: 674391
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(N1CC(OCC1)CCN(C)C)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H23N3O4/c1-18(2)6-5-13-10-19(7-8-21-13)16(20)17-12-3-4-14-15(9-12)23-11-22-14/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,17,20)
• InChIKey: JTVMXYYJSLWMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethyl]morpholine-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethyl]morpholine-4-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-[2-(dimethylamino)ethyl]-4-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.455698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3939238
• LogD (pH = 7.4): -0.8668639
• Log P: 0.8678671
• Molar Refractivity: 86.7872 cm^3
• Polarizability: 33.22453 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.77
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3