4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 414480
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N1(CC(OCCC1)CN1CCCCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-2-18-19-8-7-16(20-18)13-22-11-6-12-23-17(15-22)14-21-9-4-3-5-10-21/h7-8,17H,2-6,9-15H2,1H3
• InChIKey: YTOCSYQNRFFRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(2-ethylpyrimidin-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5993644
• LogD (pH = 7.4): 0.23580185
• Log P: 1.9321386
• Molar Refractivity: 93.7653 cm^3
• Polarizability: 36.529934 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.21
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5