5-benzenesulfonamido-1-ethyl-2-methyl-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 335818
• Molecular Formular: C24H25N5O4S
• Molecular Mass: 479.5514
• Monoisotopic Mass: 479.16272531
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCOc3cnccc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C24H25N5O4S/c1-3-29-17(2)27-22-15-18(28-34(31,32)20-9-5-4-6-10-20)14-21(23(22)29)24(30)26-12-13-33-19-8-7-11-25-16-19/h4-11,14-16,28H,3,12-13H2,1-2H3,(H,26,30)
• InChIKey: SMNOXOMJHLDYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzenesulfonamido-1-ethyl-2-methyl-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzenesulfonamido-3-ethyl-2-methyl-N-[2-(pyridin-3-yloxy)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-N-[2-(3-pyridinyloxy)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.578308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3160231
• LogD (pH = 7.4): 1.735564
• Log P: 1.8136286
• Molar Refractivity: 128.2571 cm^3
• Polarizability: 50.765686 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.56
• LOG S: -5.07
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 7