3-butanamido-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase ID: 567789
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(c1cc(NC(=O)CCC)ccc1)NCCNc1cnccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-2-5-17(23)22-15-7-3-6-14(12-15)18(24)21-11-10-20-16-8-4-9-19-13-16/h3-4,6-9,12-13,20H,2,5,10-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZGTVOLCZZWOBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 3-butanamido-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[2-(pyridin-3-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2107424
• LogD (pH = 7.4): 1.4818219
• Log P: 1.4872036
• Molar Refractivity: 96.2499 cm^3
• Polarizability: 35.243427 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.39
• LOG S: -3.62
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8