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

• ChemBase ID: 390272
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: n1(c(nc2c1c(C(=O)NCC(CC)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCC(CC)C)c1ccccn1
• InChI: InChI=1S/C23H29N5O3/c1-5-15(2)14-25-23(30)18-12-17(26-16(3)29)13-20-21(18)28(10-11-31-4)22(27-20)19-8-6-7-9-24-19/h6-9,12-13,15H,5,10-11,14H2,1-4H3,(H,25,30)(H,26,29)
• InChIKey: GJBIJFQLACQLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.630012
• LogD (pH = 7.4): 2.6300504
• Log P: 2.6300514
• Molar Refractivity: 130.6647 cm^3
• Polarizability: 47.083645 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.15
• LOG S: -5.61
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7