2-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 486423
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N1(C(=O)CN)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: NCC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClN2O2/c13-10-3-1-9(2-4-10)11-8-15(5-6-17-11)12(16)7-14/h1-4,11H,5-8,14H2
• InChIKey: VOIYSFDFEDLQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
• Synonyms: 2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8251392
• LogD (pH = 7.4): -0.14104366
• Log P: 0.66271836
• Molar Refractivity: 65.7811 cm^3
• Polarizability: 25.9574 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.42
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2