2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase ID: 320117
• Molecular Formular: C26H30N2O4S
• Molecular Mass: 466.5924
• Monoisotopic Mass: 466.19262845
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC(c1sccc1)C)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)NC(c1cccs1)C)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C26H30N2O4S/c1-4-28(5-2)15-21-13-19(20-9-11-23-24(14-20)32-17-31-23)8-10-22(21)30-16-26(29)27-18(3)25-7-6-12-33-25/h6-14,18H,4-5,15-17H2,1-3H3,(H,27,29)
• InChIKey: NZAAMRSRCIJTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-[1-(2-thienyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.629038
• LogD (pH = 7.4): 3.3182833
• Log P: 4.6896925
• Molar Refractivity: 130.189 cm^3
• Polarizability: 51.955338 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.01
• LOG S: -3.92
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7