N-ethyl-N-(4-hydroxybutyl)-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 446525
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: C(=O)(c1cc(NCc2sccc2)ccc1)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1cccc(c1)NCc1cccs1)CC
• InChI: InChI=1S/C18H24N2O2S/c1-2-20(10-3-4-11-21)18(22)15-7-5-8-16(13-15)19-14-17-9-6-12-23-17/h5-9,12-13,19,21H,2-4,10-11,14H2,1H3
• InChIKey: RGMDTRQFCRLDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(4-hydroxybutyl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-ethyl-N-(4-hydroxybutyl)-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-ethyl-N-(4-hydroxybutyl)-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6245584
• LogD (pH = 7.4): 2.6253886
• Log P: 2.625399
• Molar Refractivity: 97.177 cm^3
• Polarizability: 36.05459 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.88
• LOG S: -3.23
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 9