1-(azepan-2-ylmethyl)-3-(4-methoxy-2-methylphenyl)urea

• ChemBase ID: 545080
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1NCCCCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NCC1CCCCCN1
• InChI: InChI=1S/C16H25N3O2/c1-12-10-14(21-2)7-8-15(12)19-16(20)18-11-13-6-4-3-5-9-17-13/h7-8,10,13,17H,3-6,9,11H2,1-2H3,(H2,18,19,20)
• InChIKey: VSCVBXWXIWVLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427886
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7659125
• LogD (pH = 7.4): 0.01555786
• Log P: 2.4471352
• Molar Refractivity: 85.1364 cm^3
• Polarizability: 32.47067 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.39
• LOG S: -3.37
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4