5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 383102
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC(Oc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-19(36-22-9-6-11-28-16-22)15-29-27(34)23-13-21(31-25(33)17-35-2)14-24-26(23)32(18-30-24)12-10-20-7-4-3-5-8-20/h3-9,11,13-14,16,18-19H,10,12,15,17H2,1-2H3,(H,29,34)(H,31,33)
• InChIKey: BQOOSSSSVKDEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3721485
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3392692
• LogD (pH = 7.4): 2.4752483
• Log P: 2.4771717
• Molar Refractivity: 137.3384 cm^3
• Polarizability: 52.91333 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.56
• LOG S: -5.49
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 10