N-(2,3-dihydro-1H-inden-1-yl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 646158
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC3c4c(CC3)cccc4)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C28H28N4O3/c1-35-17-26(33)30-25-16-21(28(34)31-23-12-11-20-9-5-6-10-22(20)23)15-24-27(25)32(18-29-24)14-13-19-7-3-2-4-8-19/h2-10,15-16,18,23H,11-14,17H2,1H3,(H,30,33)(H,31,34)
• InChIKey: OYBMQJHGRYECOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8182733
• LogD (pH = 7.4): 3.9016783
• Log P: 3.902917
• Molar Refractivity: 136.7177 cm^3
• Polarizability: 52.404655 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.63
• LOG S: -6.44
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7