2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase ID: 399498
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-25(22(26)13-16-8-7-15-5-3-4-6-18(15)16)12-11-21-23-19-10-9-17(27-2)14-20(19)24-21/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3,(H,23,24)
• InChIKey: JUNBNZFBBOVDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7391207
• LogD (pH = 7.4): 3.185093
• Log P: 3.1959262
• Molar Refractivity: 105.3825 cm^3
• Polarizability: 41.90344 Å^3
• Polar Surface Area: 58.22 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: 3.95
• LOG S: -5.22
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6