1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 450095
• Molecular Formular: C25H27N5O3S
• Molecular Mass: 477.57858
• Monoisotopic Mass: 477.18346075
• SMILES: c1(n(c2c(C(=O)NC(Cc3cscc3)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(Cc1cscc1)C)CC)c1cccnc1
• InChI: InChI=1S/C25H27N5O3S/c1-4-30-23-20(25(32)27-16(2)10-17-7-9-34-15-17)11-19(28-22(31)14-33-3)12-21(23)29-24(30)18-6-5-8-26-13-18/h5-9,11-13,15-16H,4,10,14H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: WNWCSYDIBMISST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-ethyl-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-ethyl-5-[(methoxyacetyl)amino]-N-[1-methyl-2-(3-thienyl)ethyl]-2-(3-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9688294
• LogD (pH = 7.4): 2.994797
• Log P: 2.9951422
• Molar Refractivity: 143.7422 cm^3
• Polarizability: 51.6361 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.4
• LOG S: -5.59
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7