4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 545615
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: C1(C(=O)N2CC(OCCC2)CN2CCOCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H27FN2O3/c21-17-4-2-16(3-5-17)20(6-7-20)19(24)23-8-1-11-26-18(15-23)14-22-9-12-25-13-10-22/h2-5,18H,1,6-15H2
• InChIKey: YBEWVXXBTJCZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• Synonyms: 4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-(4-morpholinylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8057671
• LogD (pH = 7.4): 1.6919128
• Log P: 1.7307507
• Molar Refractivity: 97.1746 cm^3
• Polarizability: 37.724804 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -3.12
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4