2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 481996
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c1-2-15(14-7-9-21-10-8-14)24-20(26)17-12-27-19(23-17)11-25-13-22-16-5-3-4-6-18(16)25/h3-10,12-13,15H,2,11H2,1H3,(H,24,26)
• InChIKey: QKSCLMFNGFFKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(1H-benzimidazol-1-ylmethyl)-N-[1-(4-pyridinyl)propyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7429572
• LogD (pH = 7.4): 2.121697
• Log P: 2.1287758
• Molar Refractivity: 99.5158 cm^3
• Polarizability: 39.03385 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -4.25
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5