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

• ChemBase ID: 380097
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1(c2c(CNC(=O)CCOc3ccccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C22H20N4O2/c27-21(12-14-28-18-8-2-1-3-9-18)24-15-17-7-6-13-23-22(17)26-16-25-19-10-4-5-11-20(19)26/h1-11,13,16H,12,14-15H2,(H,24,27)
• InChIKey: NMNRSXOPZSXPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -4.55

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.351151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0717933
• LogD (pH = 7.4): 3.2142267
• Log P: 3.216455
• Molar Refractivity: 116.6974 cm^3
• Polarizability: 42.207558 Å^3
• Polar Surface Area: 69.04 Å^2