2-cyclobutyl-1-methyl-N-[(4-methylphenyl)methyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 316154
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1ccc(cc1)C)c2)C1CCC1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1
• InChI: InChI=1S/C26H30N4O3/c1-16-8-10-17(11-9-16)15-27-25(31)19-13-20-23(30(2)24(28-20)18-5-3-6-18)21(14-19)29-26(32)22-7-4-12-33-22/h8-11,13-14,18,22H,3-7,12,15H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: VPHCAGFALDZHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-methyl-N-[(4-methylphenyl)methyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-cyclobutyl-1-methyl-N-[(4-methylphenyl)methyl]-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-cyclobutyl-1-methyl-N-(4-methylbenzyl)-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.668334
• LogD (pH = 7.4): 3.8217344
• Log P: 3.8241632
• Molar Refractivity: 128.5377 cm^3
• Polarizability: 49.364296 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.48
• LOG S: -7.08
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6