5-(2-cyclopentylacetamido)-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 859737
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: n1(c(nc2c1c(C(=O)NC1Cc3c(C1)cccc3)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NC1Cc2c(C1)cccc2)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-33-27-23(29(35)31-21-14-19-9-4-5-10-20(19)15-21)16-22(30-26(34)13-18-7-2-3-8-18)17-24(27)32-28(33)25-11-6-12-36-25/h4-5,9-10,16-18,21,25H,2-3,6-8,11-15H2,1H3,(H,30,34)(H,31,35)
• InChIKey: GCCALWDBMFYWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclopentylacetamido)-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-cyclopentylacetamido)-N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-2-(oxolan-2-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(cyclopentylacetyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.324639
• LogD (pH = 7.4): 4.332132
• Log P: 4.3322287
• Molar Refractivity: 140.4074 cm^3
• Polarizability: 54.31621 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.51
• LOG S: -8.0
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6