1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 342598
• Molecular Formular: C26H31FN4O4
• Molecular Mass: 482.5471432
• Monoisotopic Mass: 482.23293371
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C26H31FN4O4/c1-3-10-30(15-21-5-4-11-35-21)26(33)22-12-20(29-24(32)16-34-2)13-23-25(22)31(17-28-23)14-18-6-8-19(27)9-7-18/h6-9,12-13,17,21H,3-5,10-11,14-16H2,1-2H3,(H,29,32)
• InChIKey: QQXBGAFGUXQZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-N-propyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-propyl-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9473565
• LogD (pH = 7.4): 3.008989
• Log P: 3.0098557
• Molar Refractivity: 132.4097 cm^3
• Polarizability: 50.6195 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.51
• LOG S: -4.83
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7