N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 706924
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H22N2O3/c1-18(2)12-14(21)11-16(23-18)17(22)19-8-10-20-9-7-13-5-3-4-6-15(13)20/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: NTEWITGUHUQTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8774415
• LogD (pH = 7.4): 1.8846681
• Log P: 1.8847611
• Molar Refractivity: 90.6201 cm^3
• Polarizability: 33.76829 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.73
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4