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

• ChemBase ID: 420323
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: c1(C(=O)NC2c3c(CC2)cccc3)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC1CCc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-35-17-26(33)30-21-15-23(28(34)31-24-12-11-20-9-5-6-10-22(20)24)27-25(16-21)29-18-32(27)14-13-19-7-3-2-4-8-19/h2-10,15-16,18,24H,11-14,17H2,1H3,(H,30,33)(H,31,34)
• InChIKey: PMFAHQNVICZFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.902917
• Molar Refractivity: 136.7177 cm^3
• Polarizability: 52.404922 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.372566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8335285
• LogD (pH = 7.4): 3.9019454

供应商提供(Chembridge)

• Log P: 4.63
• LOG S: -6.42
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2