7-acetamido-N-(2-hydroxyethyl)-N-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 326681
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: C(=O)(c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)C(C)C
• InChI: InChI=1S/C22H27N5O3/c1-15(2)27(10-11-28)22(30)17-12-19-21(20(13-17)25-16(3)29)26(14-24-19)9-7-18-6-4-5-8-23-18/h4-6,8,12-15,28H,7,9-11H2,1-3H3,(H,25,29)
• InChIKey: OFLYKSDYOGVDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-N-(2-hydroxyethyl)-N-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-acetamido-N-(2-hydroxyethyl)-N-isopropyl-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-N-(2-hydroxyethyl)-N-isopropyl-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60366684
• LogD (pH = 7.4): 0.922112
• Log P: 0.92744917
• Molar Refractivity: 115.6926 cm^3
• Polarizability: 44.410507 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.16
• LOG S: -4.03
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7