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

• ChemBase ID: 365390
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: n1(c(nc2c1c(C(=O)N(CCc1ncccc1)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(CCc1ccccn1)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C28H35N5O3/c1-32(14-12-20-10-5-6-13-29-20)28(35)22-17-21(30-25(34)16-19-8-3-4-9-19)18-23-26(22)33(2)27(31-23)24-11-7-15-36-24/h5-6,10,13,17-19,24H,3-4,7-9,11-12,14-16H2,1-2H3,(H,30,34)
• InChIKey: LXTHUNZZRGBOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -6.97
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 139.5896 cm^3
• Polarizability: 54.14708 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.217065
• LogD (pH = 7.4): 3.267722
• Log P: 3.2684002