2-benzyl-N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 398992
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1CCCO1)CC1CCC1)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-3-27(34)30-22-16-24(29(35)33(18-21-11-7-12-21)19-23-13-8-14-36-23)28-25(17-22)31-26(32(28)2)15-20-9-5-4-6-10-20/h4-6,9-10,16-17,21,23H,3,7-8,11-15,18-19H2,1-2H3,(H,30,34)
• InChIKey: IDKCDNZHSKLZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(cyclobutylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(cyclobutylmethyl)-3-methyl-N-(oxolan-2-ylmethyl)-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(cyclobutylmethyl)-1-methyl-5-(propionylamino)-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.216782
• LogD (pH = 7.4): 4.3190694
• Log P: 4.320558
• Molar Refractivity: 142.1872 cm^3
• Polarizability: 54.970963 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.79
• LOG S: -6.73
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8