ethyl 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclobutane-1-carboxylate

• ChemBase ID: 483084
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C1(NC(=O)CC2c3c(CC2)cccc3)(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H23NO3/c1-2-22-17(21)18(10-5-11-18)19-16(20)12-14-9-8-13-6-3-4-7-15(13)14/h3-4,6-7,14H,2,5,8-12H2,1H3,(H,19,20)
• InChIKey: JYZKRBCWAXDAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]cyclobutane-1-carboxylate
• Synonyms: ethyl 1-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]cyclobutanecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9279764
• LogD (pH = 7.4): 2.9279733
• Log P: 2.9279764
• Molar Refractivity: 83.9274 cm^3
• Polarizability: 32.864643 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.09
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6