5-(2-cyclopentylacetamido)-N-[2-(3-fluorophenyl)ethyl]-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 450219
• Molecular Formular: C28H33FN4O3
• Molecular Mass: 492.5850232
• Monoisotopic Mass: 492.25366916
• SMILES: n1(c(nc2c1c(C(=O)NCCc1cc(F)ccc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cccc(c1)F)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C28H33FN4O3/c1-33-26-22(28(35)30-12-11-19-8-4-9-20(29)14-19)16-21(31-25(34)15-18-6-2-3-7-18)17-23(26)32-27(33)24-10-5-13-36-24/h4,8-9,14,16-18,24H,2-3,5-7,10-13,15H2,1H3,(H,30,35)(H,31,34)
• InChIKey: YXIBLRVVUVOFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3676295
• LogD (pH = 7.4): 4.3751774
• Log P: 4.375275
• Molar Refractivity: 137.644 cm^3
• Polarizability: 52.861336 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: 4.77
• LOG S: -8.05
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8