ethyl 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]butanoate

• ChemBase ID: 586804
• Molecular Formular: C16H21Cl2NO3
• Molecular Mass: 346.24884
• Monoisotopic Mass: 345.0898489
• SMILES: c1(C2CN(CCCC(=O)OCC)CCO2)cc(c(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)CCCN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H21Cl2NO3/c1-2-21-16(20)4-3-7-19-8-9-22-15(11-19)12-5-6-13(17)14(18)10-12/h5-6,10,15H,2-4,7-9,11H2,1H3
• InChIKey: JJDFGOWXSVFPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]butanoate
• IUPAC Traditional name: ethyl 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]butanoate
• Synonyms: ethyl 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.062165
• LogD (pH = 7.4): 3.4619088
• Log P: 3.470358
• Molar Refractivity: 88.0117 cm^3
• Polarizability: 34.803066 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -3.9
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7