4-[(2-ethylphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 847095
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(Cc2c(CC)cccc2)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: CCc1ccccc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-2-17-6-3-4-7-18(17)14-21-8-5-11-23-19(16-21)15-20-9-12-22-13-10-20/h3-4,6-7,19H,2,5,8-16H2,1H3
• InChIKey: MDQODHWLPNKTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethylphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(2-ethylphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(2-ethylbenzyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8705962
• LogD (pH = 7.4): 0.91587377
• Log P: 2.574003
• Molar Refractivity: 94.9466 cm^3
• Polarizability: 37.176945 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.13
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5