2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 668493
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: c1(C(C(=O)NCc2sccc2)N(C)C)cc2c(OCO2)cc1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C16H18N2O3S/c1-18(2)15(16(19)17-9-12-4-3-7-22-12)11-5-6-13-14(8-11)21-10-20-13/h3-8,15H,9-10H2,1-2H3,(H,17,19)
• InChIKey: AMFUHTJSMBRVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5133295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85764533
• LogD (pH = 7.4): 2.1598864
• Log P: 2.2819035
• Molar Refractivity: 84.4189 cm^3
• Polarizability: 32.992367 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -1.58
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4