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

• ChemBase ID: 377066
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(C(C1CC1)C1CC1)C)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-30(25(19-8-9-19)20-10-11-20)27(33)22-14-21(29-24(32)16-34-2)15-23-26(22)31(17-28-23)13-12-18-6-4-3-5-7-18/h3-7,14-15,17,19-20,25H,8-13,16H2,1-2H3,(H,29,32)
• InChIKey: VMSWAEQQODTWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.411338
• LogD (pH = 7.4): 3.477875
• Log P: 3.4788172
• Molar Refractivity: 132.9752 cm^3
• Polarizability: 51.289845 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -5.43
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9