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

• ChemBase ID: 411988
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: n1(c(nc2c1c(C(=O)NCC(C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: CC(CNC(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1)C
• InChI: InChI=1S/C24H34N4O3/c1-15(2)14-25-24(30)18-12-17(26-21(29)11-16-7-4-5-8-16)13-19-22(18)28(3)23(27-19)20-9-6-10-31-20/h12-13,15-16,20H,4-11,14H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: ILAYWFWKRFSYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4560957
• LogD (pH = 7.4): 3.4636443
• Log P: 3.463742
• Molar Refractivity: 121.8042 cm^3
• Polarizability: 47.29369 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: 3.99
• LOG S: -6.55
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6