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

• ChemBase ID: 664727
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O2/c23-18(12-15-8-7-14-4-1-2-6-17(14)15)21-10-11-22-19(24)16-5-3-9-20-13-16/h1-6,9,13,15H,7-8,10-12H2,(H,21,23)(H,22,24)
• InChIKey: GCFDYZLFMNNWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4622742
• LogD (pH = 7.4): 1.4673108
• Log P: 1.4673756
• Molar Refractivity: 92.3803 cm^3
• Polarizability: 35.14889 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.04
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6