5-acetamido-N-(2-hydroxybutyl)-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 352465
• Molecular Formular: C22H27N5O4
• Molecular Mass: 425.48088
• Monoisotopic Mass: 425.20630437
• SMILES: n1(c(nc2c1c(C(=O)NCC(O)CC)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCC(CC)O)c1ccccn1
• InChI: InChI=1S/C22H27N5O4/c1-4-16(29)13-24-22(30)17-11-15(25-14(2)28)12-19-20(17)27(9-10-31-3)21(26-19)18-7-5-6-8-23-18/h5-8,11-12,16,29H,4,9-10,13H2,1-3H3,(H,24,30)(H,25,28)
• InChIKey: HUWLCSOWSLJGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-N-(2-hydroxybutyl)-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-N-(2-hydroxybutyl)-3-(2-methoxyethyl)-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-N-(2-hydroxybutyl)-1-(2-methoxyethyl)-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527201
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1901357
• LogD (pH = 7.4): 1.190174
• Log P: 1.1901748
• Molar Refractivity: 127.5546 cm^3
• Polarizability: 45.864727 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.44
• LOG S: -5.04
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 7