1-(azepan-2-ylmethyl)-3-(4-ethenylphenyl)urea

• ChemBase ID: 438217
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C(=O)(Nc1ccc(C=C)cc1)NCC1NCCCCC1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)NCC1CCCCCN1
• InChI: InChI=1S/C16H23N3O/c1-2-13-7-9-14(10-8-13)19-16(20)18-12-15-6-4-3-5-11-17-15/h2,7-10,15,17H,1,3-6,11-12H2,(H2,18,19,20)
• InChIKey: GLQZDOVBVYBQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-2-ylmethyl)-3-(4-ethenylphenyl)urea
• IUPAC Traditional name: 1-(azepan-2-ylmethyl)-3-(4-ethenylphenyl)urea
• Synonyms: N-(azepan-2-ylmethyl)-N'-(4-vinylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692044
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.38496038
• LogD (pH = 7.4): 0.3965115
• Log P: 2.8280873
• Molar Refractivity: 83.3183 cm^3
• Polarizability: 31.712141 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.77
• LOG S: -3.56
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4