2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 544878
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCNc1cccnc1
• InChI: InChI=1S/C18H21N3O/c22-18(21-11-10-20-16-5-3-9-19-13-16)12-15-8-7-14-4-1-2-6-17(14)15/h1-6,9,13,15,20H,7-8,10-12H2,(H,21,22)
• InChIKey: SHNZSNKSMADTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3-pyridinylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.729321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5893476
• LogD (pH = 7.4): 1.8604549
• Log P: 1.8658373
• Molar Refractivity: 88.599 cm^3
• Polarizability: 33.459293 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.06
• LOG S: -2.26
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6