5-(2-methoxyacetamido)-N-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 328780
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cc(NC(=O)COC)cc2c1n(CCc1ccccc1)cn2
• InChI: InChI=1S/C22H26N4O4/c1-29-11-9-23-22(28)18-12-17(25-20(27)14-30-2)13-19-21(18)26(15-24-19)10-8-16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: QMANBDQPLQNQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-N-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-N-(2-methoxyethyl)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-(2-methoxyethyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5171301
• LogD (pH = 7.4): 1.5862613
• Log P: 1.587244
• Molar Refractivity: 115.5678 cm^3
• Polarizability: 44.234066 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -4.37
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8