N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase ID: 411648
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(non1)ccc(c2)CN(C(=O)CCc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CCc1ccncc1
• InChI: InChI=1S/C16H16N4O2/c1-20(16(21)5-3-12-6-8-17-9-7-12)11-13-2-4-14-15(10-13)19-22-18-14/h2,4,6-10H,3,5,11H2,1H3
• InChIKey: LGTKIEBAHUNGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-(pyridin-4-yl)propanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.43623
• LogD (pH = 7.4): 1.5510547
• Log P: 1.5527956
• Molar Refractivity: 82.1147 cm^3
• Polarizability: 32.075233 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -1.11
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5