ethyl 2-{[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]amino}acetate

• ChemBase ID: 633342
• Molecular Formular: C15H18Cl2N2O4
• Molecular Mass: 361.22042
• Monoisotopic Mass: 360.06436243
• SMILES: N1(C(=O)NCC(=O)OCC)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O4/c1-2-22-14(20)8-18-15(21)19-5-6-23-13(9-19)10-3-4-11(16)12(17)7-10/h3-4,7,13H,2,5-6,8-9H2,1H3,(H,18,21)
• InChIKey: KWSIWSZXOJPKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[2-(3,4-dichlorophenyl)morpholine-4-carbonylamino]acetate
• Synonyms: ethyl ({[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}amino)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0617087
• LogD (pH = 7.4): 2.0617082
• Log P: 2.0617087
• Molar Refractivity: 86.4019 cm^3
• Polarizability: 33.894135 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.4
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5