2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 363351
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1cscc1)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cscc1)C)C)C1CCC1
• InChI: InChI=1S/C22H26N4O3S/c1-25(11-14-7-8-30-13-14)22(28)17-9-16(23-19(27)12-29-3)10-18-20(17)26(2)21(24-18)15-5-4-6-15/h7-10,13,15H,4-6,11-12H2,1-3H3,(H,23,27)
• InChIKey: BUAVEVLQTHYMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-cyclobutyl-6-(2-methoxyacetamido)-N,3-dimethyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-cyclobutyl-5-[(methoxyacetyl)amino]-N,1-dimethyl-N-(3-thienylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.562036
• LogD (pH = 7.4): 2.6950836
• Log P: 2.6971061
• Molar Refractivity: 118.2127 cm^3
• Polarizability: 45.14866 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -5.46
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6