N-(1-cyanocyclopentyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase ID: 650376
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(NC1(C#N)CCCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: N#CC1(CCCC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H20N2O/c18-12-17(9-3-4-10-17)19-16(20)11-14-8-7-13-5-1-2-6-15(13)14/h1-2,5-6,14H,3-4,7-11H2,(H,19,20)
• InChIKey: YGTNHIUSYVFIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyanocyclopentyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC Traditional name: N-(1-cyanocyclopentyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• Synonyms: N-(1-cyanocyclopentyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.9274404
• LogD (pH = 7.4): 2.9009368
• Log P: 2.927792
• Molar Refractivity: 77.99 cm^3
• Polarizability: 30.098244 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.539095
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.55
• LOG S: -3.6
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1