2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase ID: 715632
• Molecular Formular: C19H27NO3S
• Molecular Mass: 349.48758
• Monoisotopic Mass: 349.17116473
• SMILES: S1(=O)(=O)C=CC(CC(=O)N(CCc2ccccc2)C(CC)CC)C1
• Canonical SMILES: CCC(N(C(=O)CC1C=CS(=O)(=O)C1)CCc1ccccc1)CC
• InChI: InChI=1S/C19H27NO3S/c1-3-18(4-2)20(12-10-16-8-6-5-7-9-16)19(21)14-17-11-13-24(22,23)15-17/h5-9,11,13,17-18H,3-4,10,12,14-15H2,1-2H3
• InChIKey: QIMGHAHZFNXBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)acetamide
• Synonyms: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(1-ethylpropyl)-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789255
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4579377
• LogD (pH = 7.4): 2.4579387
• Log P: 2.457939
• Molar Refractivity: 97.8651 cm^3
• Polarizability: 38.677906 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.42
• LOG S: -2.96
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 8