N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 577281
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC1Oc3c(C1)cccc3)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C27H27N5O4/c1-31(15-20-11-17-7-4-5-9-23(17)36-20)27(34)19-12-21(29-24(33)16-35-3)25-22(13-19)30-26(32(25)2)18-8-6-10-28-14-18/h4-10,12-14,20H,11,15-16H2,1-3H3,(H,29,33)
• InChIKey: JMPHATWYPACQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-[(methoxyacetyl)amino]-N,1-dimethyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.536882
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3666067
• LogD (pH = 7.4): 2.395158
• Log P: 2.3955643
• Molar Refractivity: 146.5301 cm^3
• Polarizability: 52.932423 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -6.0
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6