N-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 705027
• Molecular Formular: C18H19NO2S
• Molecular Mass: 313.41396
• Monoisotopic Mass: 313.11364985
• SMILES: s1c(C(=O)NC2Cc3c(C2)cccc3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO2S/c20-18(17-8-7-16(22-17)15-6-3-9-21-15)19-14-10-12-4-1-2-5-13(12)11-14/h1-2,4-5,7-8,14-15H,3,6,9-11H2,(H,19,20)
• InChIKey: BHVORKVJVSNBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5470142
• LogD (pH = 7.4): 3.547014
• Log P: 3.5470142
• Molar Refractivity: 87.8328 cm^3
• Polarizability: 33.54506 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -4.03
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3