2-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide

• ChemBase ID: 656539
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: [C@@H]1([C@@H](c2c(C1)cccc2)c1ccc(OCC(=O)NC)cc1)O
• Canonical SMILES: CNC(=O)COc1ccc(cc1)[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H19NO3/c1-19-17(21)11-22-14-8-6-12(7-9-14)18-15-5-3-2-4-13(15)10-16(18)20/h2-9,16,18,20H,10-11H2,1H3,(H,19,21)/t16-,18-/m1/s1
• InChIKey: VAJCWCZJYZLPOB-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide
• Synonyms: 2-{4-[(1R*,2R*)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenoxy}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8300351
• LogD (pH = 7.4): 1.8300351
• Log P: 1.8300351
• Molar Refractivity: 84.442 cm^3
• Polarizability: 32.581642 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.25
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4