2-(2H-1,3-benzodioxol-5-yl)-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 739782
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2cc3c(OCO3)cc2)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21NO5S/c1-3-7-18(17(2)6-8-24(20,21)11-17)16(19)10-13-4-5-14-15(9-13)23-12-22-14/h3-5,9H,1,6-8,10-12H2,2H3
• InChIKey: FDLATFFATWVMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.66654706
• LogD (pH = 7.4): 0.6665472
• Log P: 0.6665472
• Molar Refractivity: 89.1 cm^3
• Polarizability: 35.666126 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.15
• LOG S: -2.74
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5