2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 582763
• Molecular Formular: C19H27NO3S
• Molecular Mass: 349.48758
• Monoisotopic Mass: 349.17116473
• SMILES: S1(=O)(=O)CC(CC(=O)N(CC(C)C)C/C=C/c2ccccc2)CC1
• Canonical SMILES: CC(CN(C(=O)CC1CCS(=O)(=O)C1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H27NO3S/c1-16(2)14-20(11-6-9-17-7-4-3-5-8-17)19(21)13-18-10-12-24(22,23)15-18/h3-9,16,18H,10-15H2,1-2H3/b9-6+
• InChIKey: RLEHZPMSPPGIRZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1176043
• LogD (pH = 7.4): 2.1176054
• Log P: 2.1176054
• Molar Refractivity: 98.937 cm^3
• Polarizability: 38.751694 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -2.89
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 7