2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 789986
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(NCCSc1ccccn1)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-13-5-6-14-15(10-13)22-16(21-14)11-24-12-17(23)19-8-9-25-18-4-2-3-7-20-18/h2-7,10H,8-9,11-12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: UFCSCWNITCTPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-[2-(pyridin-2-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0491955
• LogD (pH = 7.4): 2.161935
• Log P: 2.163623
• Molar Refractivity: 98.915 cm^3
• Polarizability: 39.26733 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.04
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8