3-[3-(azepane-1-carbonyl)phenyl]-1-[(3-methoxyphenyl)methyl]urea

• ChemBase ID: 686879
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCCCCC1)c1cc(NC(=O)NCc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-11-6-8-17(14-20)16-23-22(27)24-19-10-7-9-18(15-19)21(26)25-12-4-2-3-5-13-25/h6-11,14-15H,2-5,12-13,16H2,1H3,(H2,23,24,27)
• InChIKey: HVRDAJQIGQTJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(azepane-1-carbonyl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
• IUPAC Traditional name: 3-[3-(azepane-1-carbonyl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-(3-methoxybenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1862755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2608156
• LogD (pH = 7.4): 3.2608151
• Log P: 3.2608159
• Molar Refractivity: 111.185 cm^3
• Polarizability: 41.603436 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5