2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-methylpropanamide

• ChemBase ID: 773054
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: S1(=O)(=O)CC(NC(=O)C(Oc2cc3c(cc2)CCC3)(C)C)C=C1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H21NO4S/c1-17(2,16(19)18-14-8-9-23(20,21)11-14)22-15-7-6-12-4-3-5-13(12)10-15/h6-10,14H,3-5,11H2,1-2H3,(H,18,19)
• InChIKey: KPFCFLKRAVRTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methylpropanamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methylpropanamide
• Synonyms: 2-(2,3-dihydro-1H-inden-5-yloxy)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.714567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8157554
• LogD (pH = 7.4): 1.8157535
• Log P: 1.8157554
• Molar Refractivity: 87.8742 cm^3
• Polarizability: 34.8132 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.37
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4