3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[3-(pyridin-2-yl)propyl]propanamide

• ChemBase ID: 515044
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C18H20N4O2/c23-17(20-12-5-7-14-6-3-4-11-19-14)10-13-22-16-9-2-1-8-15(16)21-18(22)24/h1-4,6,8-9,11H,5,7,10,12-13H2,(H,20,23)(H,21,24)
• InChIKey: WGNCWDSEJPYUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[3-(pyridin-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[3-(pyridin-2-yl)propyl]propanamide
• Synonyms: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(3-pyridin-2-ylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3887061
• LogD (pH = 7.4): 1.4354511
• Log P: 1.4360847
• Molar Refractivity: 92.0015 cm^3
• Polarizability: 34.715157 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -1.15
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 7