5-acetamido-1-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 342772
• Molecular Formular: C22H27N5O3S
• Molecular Mass: 441.54648
• Monoisotopic Mass: 441.18346075
• SMILES: n1(c(nc2c1c(C(=O)NCCCSC)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCCSC)c1ccccn1
• InChI: InChI=1S/C22H27N5O3S/c1-15(28)25-16-13-17(22(29)24-9-6-12-31-3)20-19(14-16)26-21(27(20)10-11-30-2)18-7-4-5-8-23-18/h4-5,7-8,13-14H,6,9-12H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: PJSDUVBWKPSLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9493765
• LogD (pH = 7.4): 1.949415
• Log P: 1.9494158
• Molar Refractivity: 134.1568 cm^3
• Polarizability: 48.301804 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.36
• LOG S: -6.02
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8