N-cyclopentyl-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 781573
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NC1CCCC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-31-15-22(29)26-19-13-20(24(30)27-18-9-5-6-10-18)23-21(14-19)25-16-28(23)12-11-17-7-3-2-4-8-17/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: SPWVGLSYGRNBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-cyclopentyl-6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-cyclopentyl-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9189894
• LogD (pH = 7.4): 2.9879415
• Log P: 2.9889214
• Molar Refractivity: 120.9375 cm^3
• Polarizability: 46.492798 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: 3.72
• LOG S: -5.4
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7