2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide

• ChemBase ID: 636798
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C(CC(=O)Nc2cnccc2)COCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOCC1CC(=O)Nc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-21-11-17-5-2-4-16(17)10-18(21)14-25-8-9-28-15-20(25)12-22(26)24-19-6-3-7-23-13-19/h3,6-7,10-11,13,20H,2,4-5,8-9,12,14-15H2,1H3,(H,24,26)
• InChIKey: WHXZWXZCZHWZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide
• Synonyms: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-morpholinyl}-N-3-pyridinylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4298447
• LogD (pH = 7.4): 2.4792502
• Log P: 2.537549
• Molar Refractivity: 109.5942 cm^3
• Polarizability: 41.75627 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -4.12
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6