1-methyl-N-[2-(pyridin-3-ylformamido)ethyl]azepane-2-carboxamide

• ChemBase ID: 522625
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(C(=O)NCCNC(=O)c2cnccc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H24N4O2/c1-20-11-4-2-3-7-14(20)16(22)19-10-9-18-15(21)13-6-5-8-17-12-13/h5-6,8,12,14H,2-4,7,9-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: VYAGCLPOZKRMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(pyridin-3-ylformamido)ethyl]azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(pyridin-3-ylformamido)ethyl]azepane-2-carboxamide
• Synonyms: 1-methyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}azepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4495945
• LogD (pH = 7.4): -0.6716136
• Log P: 0.25014213
• Molar Refractivity: 85.1871 cm^3
• Polarizability: 32.694763 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.87
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5