3-(2-ethoxyphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase ID: 425616
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C(=O)(Nc1c(OCC)cccc1)NCC1CNCCOC1
• Canonical SMILES: CCOc1ccccc1NC(=O)NCC1CNCCOC1
• InChI: InChI=1S/C15H23N3O3/c1-2-21-14-6-4-3-5-13(14)18-15(19)17-10-12-9-16-7-8-20-11-12/h3-6,12,16H,2,7-11H2,1H3,(H2,17,18,19)
• InChIKey: NEZQPEBYTUQFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC Traditional name: 3-(2-ethoxyphenyl)-1-(1,4-oxazepan-6-ylmethyl)urea
• Synonyms: N-(2-ethoxyphenyl)-N'-(1,4-oxazepan-6-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.995713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4122193
• LogD (pH = 7.4): -1.3767785
• Log P: 0.7711054
• Molar Refractivity: 82.0625 cm^3
• Polarizability: 31.411785 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.09
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 5