N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 337241
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: C(=O)(NC(C(=O)NCCc1c(c(OC)ccc1)OC)(C)C)c1sccc1
• Canonical SMILES: COc1c(CCNC(=O)C(NC(=O)c2cccs2)(C)C)cccc1OC
• InChI: InChI=1S/C19H24N2O4S/c1-19(2,21-17(22)15-9-6-12-26-15)18(23)20-11-10-13-7-5-8-14(24-3)16(13)25-4/h5-9,12H,10-11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: VXRZXAQMSBQVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[2-(2,3-dimethoxyphenyl)ethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5544822
• LogD (pH = 7.4): 2.5544822
• Log P: 2.5544822
• Molar Refractivity: 101.2277 cm^3
• Polarizability: 38.75509 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.84
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8