2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 437771
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(CCc1ccncc1)C
• Canonical SMILES: O=C(N(CCc1ccncc1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O3S/c1-16(8-4-12-2-6-15-7-3-12)14(17)10-13-5-9-20(18,19)11-13/h2-3,5-7,9,13H,4,8,10-11H2,1H3
• InChIKey: WWNKODOBFRVXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811527
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6944541
• LogD (pH = 7.4): -0.5798976
• Log P: -0.5781614
• Molar Refractivity: 77.4928 cm^3
• Polarizability: 30.437159 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.65
• LOG S: -0.8
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5