N-[1-(4-fluorophenyl)ethyl]-5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 370917
• Molecular Formular: C27H27FN4O3
• Molecular Mass: 474.5266832
• Monoisotopic Mass: 474.20671896
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(c1ccc(cc1)F)C)CCc1ccccc1
• InChI: InChI=1S/C27H27FN4O3/c1-18(20-8-10-21(28)11-9-20)30-27(34)23-14-22(31-25(33)16-35-2)15-24-26(23)32(17-29-24)13-12-19-6-4-3-5-7-19/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: HSBNFSQQAJOFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8485484
• LogD (pH = 7.4): 3.9169974
• Log P: 3.9179697
• Molar Refractivity: 133.7721 cm^3
• Polarizability: 50.93986 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.67
• LOG S: -6.39
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8