N-(2-oxoazepan-3-yl)-3-(pyridin-4-yl)propanamide

• ChemBase ID: 397200
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C1(=O)C(NC(=O)CCc2ccncc2)CCCCN1
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1ccncc1
• InChI: InChI=1S/C14H19N3O2/c18-13(5-4-11-6-9-15-10-7-11)17-12-3-1-2-8-16-14(12)19/h6-7,9-10,12H,1-5,8H2,(H,16,19)(H,17,18)
• InChIKey: XSTBOCXNJSFATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-3-(pyridin-4-yl)propanamide
• Synonyms: N-(2-oxoazepan-3-yl)-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.547896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09509724
• LogD (pH = 7.4): 0.20991924
• Log P: 0.21166298
• Molar Refractivity: 71.2194 cm^3
• Polarizability: 27.701506 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.77
• LOG S: -0.46
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4