2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-ethoxypropyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 613503
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H32N2O3/c1-4-25-11-7-10-22-20(24)21(23-14-16(2)26-17(3)15-23)12-18-8-5-6-9-19(18)13-21/h5-6,8-9,16-17H,4,7,10-15H2,1-3H3,(H,22,24)/t16-,17+
• InChIKey: XAAHRPKACDCZEO-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-ethoxypropyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-ethoxypropyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(3-ethoxypropyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.62061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1015177
• LogD (pH = 7.4): 2.31503
• Log P: 2.410265
• Molar Refractivity: 103.7484 cm^3
• Polarizability: 40.608955 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -3.67
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5