N-(2H-1,3-benzodioxol-5-yl)-2-{4-[(5-propylfuran-2-yl)methyl]morpholin-3-yl}acetamide

• ChemBase ID: 486624
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: N1(C(CC(=O)Nc2cc3c(OCO3)cc2)COCC1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCOCC1CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O5/c1-2-3-17-5-6-18(28-17)12-23-8-9-25-13-16(23)11-21(24)22-15-4-7-19-20(10-15)27-14-26-19/h4-7,10,16H,2-3,8-9,11-14H2,1H3,(H,22,24)
• InChIKey: WQTKDRANLHSMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{4-[(5-propylfuran-2-yl)methyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{4-[(5-propylfuran-2-yl)methyl]morpholin-3-yl}acetamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-{4-[(5-propyl-2-furyl)methyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6309874
• LogD (pH = 7.4): 2.6925178
• Log P: 2.7553396
• Molar Refractivity: 104.8392 cm^3
• Polarizability: 40.302265 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -4.73
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 7