N-phenyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 265029
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCCNCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCNCCC1)Nc1ccccc1
• InChI: InChI=1S/C12H17N3O/c16-12(14-11-5-2-1-3-6-11)15-9-4-7-13-8-10-15/h1-3,5-6,13H,4,7-10H2,(H,14,16)
• InChIKey: CRTBOMKSWULXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-phenyl-1,4-diazepane-1-carboxamide
• Synonyms: N-phenyl-1,4-diazepane-1-carboxamide

Database IDs

• MDL Number: MFCD05879213
• PubChem SID: 164320939
• PubChem CID: 16228158

CALCULATED PROPERTIES

• Acid pKa: 13.416784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.02922
• LogD (pH = 7.4): -0.39575645
• Log P: 0.84879416
• Molar Refractivity: 65.0119 cm^3
• Polarizability: 24.505367 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%