2-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 412107
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: C(=O)(c1c(NC(=O)COC)cccc1)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: COCC(=O)Nc1ccccc1C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4S/c1-25-13-19(23)21-18-7-3-2-6-17(18)20(24)22(11-15-8-10-27-14-15)12-16-5-4-9-26-16/h2-3,6-8,10,14,16H,4-5,9,11-13H2,1H3,(H,21,23)
• InChIKey: UKFYCCMJLTZOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 2-[(methoxyacetyl)amino]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.768432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.908331
• LogD (pH = 7.4): 2.9083135
• Log P: 2.9083312
• Molar Refractivity: 106.2193 cm^3
• Polarizability: 39.869965 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.01
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8