N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 568298
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H26N2O5/c1-17(12-25-24(27)20-6-7-22-23(11-20)30-16-29-22)31-21-5-3-4-18(10-21)13-26(2)14-19-8-9-28-15-19/h3-11,15,17H,12-14,16H2,1-2H3,(H,25,27)
• InChIKey: MMUKZBSDIMKJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.584662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.249181
• LogD (pH = 7.4): 2.9826128
• Log P: 3.5375357
• Molar Refractivity: 116.4397 cm^3
• Polarizability: 44.929775 Å^3
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -3.23
• Polar Surface Area: 73.17 Å^2
• Rotatable Bonds: 9