N-(2-hydroxyethyl)-2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 479913
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c[nH]c2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C17H18N2O2S/c20-8-7-19(12-14-4-3-9-22-14)17(21)10-13-11-18-16-6-2-1-5-15(13)16/h1-6,9,11,18,20H,7-8,10,12H2
• InChIKey: XJARUVDGUTZQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: N-(2-hydroxyethyl)-2-(1H-indol-3-yl)-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.297418
• LogD (pH = 7.4): 2.297418
• Log P: 2.297418
• Molar Refractivity: 87.8625 cm^3
• Polarizability: 34.804474 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.2
• LOG S: -3.37
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6