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

• ChemBase ID: 319550
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCC1CC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC1CC1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-14-21(28)26-18-11-19(23(29)24-13-17-7-8-17)22-20(12-18)25-15-27(22)10-9-16-5-3-2-4-6-16/h2-6,11-12,15,17H,7-10,13-14H2,1H3,(H,24,29)(H,26,28)
• InChIKey: FAKCBALKCMATLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3444593
• LogD (pH = 7.4): 2.4138105
• Log P: 2.4147968
• Molar Refractivity: 116.4663 cm^3
• Polarizability: 44.65092 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: 3.22
• LOG S: -5.27
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8