2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase ID: 646583
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H23N3O2/c1-23-18-10-7-14(11-19(18)24(2)21(23)26)13-22-20(25)12-16-9-8-15-5-3-4-6-17(15)16/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: SLPZRKFGGJWSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7956462
• LogD (pH = 7.4): 2.7956462
• Log P: 2.7956462
• Molar Refractivity: 101.2543 cm^3
• Polarizability: 38.479774 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -4.04
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 4