N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 716351
• Molecular Formular: C21H18N4OS
• Molecular Mass: 374.45882
• Monoisotopic Mass: 374.12013222
• SMILES: n1(c2c(CNC(=O)CSc3ccccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CSc1ccccc1
• InChI: InChI=1S/C21H18N4OS/c26-20(14-27-17-8-2-1-3-9-17)23-13-16-7-6-12-22-21(16)25-15-24-18-10-4-5-11-19(18)25/h1-12,15H,13-14H2,(H,23,26)
• InChIKey: MZSXXGDLFDVVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3093352
• LogD (pH = 7.4): 3.4517684
• Log P: 3.4539967
• Molar Refractivity: 118.4413 cm^3
• Polarizability: 42.746677 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.71
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6