2-benzyl-5-formamido-1-methyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 470420
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(nc2c(c(C(=O)NCC(Oc3cnccc3)C)cc(c2)NC=O)n1C)Cc1ccccc1
• Canonical SMILES: O=CNc1cc2nc(n(c2c(c1)C(=O)NCC(Oc1cccnc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-17(33-20-9-6-10-26-15-20)14-27-25(32)21-12-19(28-16-31)13-22-24(21)30(2)23(29-22)11-18-7-4-3-5-8-18/h3-10,12-13,15-17H,11,14H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: WEIRLZZRKXSJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-formamido-1-methyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-6-formamido-3-methyl-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-5-(formylamino)-1-methyl-N-[2-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.368384
• LogD (pH = 7.4): 2.544322
• Log P: 2.5468647
• Molar Refractivity: 126.1895 cm^3
• Polarizability: 48.53267 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.78
• LOG S: -5.57
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8