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

• ChemBase ID: 451958
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: n1(c(nc2c1c(C(=O)NC1(CC1)c1ccccc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NC1(CC1)c1ccccc1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-33-26-22(28(35)32-29(13-14-29)20-10-3-2-4-11-20)17-21(30-25(34)16-19-8-5-6-9-19)18-23(26)31-27(33)24-12-7-15-36-24/h2-4,10-11,17-19,24H,5-9,12-16H2,1H3,(H,30,34)(H,32,35)
• InChIKey: TYAJTZIUMTYHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.414223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.325756
• LogD (pH = 7.4): 4.3331494
• Log P: 4.3332453
• Molar Refractivity: 139.7734 cm^3
• Polarizability: 54.316196 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.84
• LOG S: -7.75
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7