N-[3-(azepane-1-carbonyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase ID: 463160
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)Nc2cc(C(=O)N3CCCCCC3)ccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-21(25-12-5-1-2-6-13-25)17-8-7-9-19(14-17)24-22(28)26-15-18(16-26)20-10-3-4-11-23-20/h3-4,7-11,14,18H,1-2,5-6,12-13,15-16H2,(H,24,28)
• InChIKey: QRQHPXQKULKGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepane-1-carbonyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-[3-(azepane-1-carbonyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-3-pyridin-2-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4907963
• LogD (pH = 7.4): 2.5233343
• Log P: 2.5237675
• Molar Refractivity: 109.7267 cm^3
• Polarizability: 41.143784 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -1.58
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3