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

• ChemBase ID: 666030
• Molecular Formular: C16H20Cl2N2O4
• Molecular Mass: 375.247
• Monoisotopic Mass: 374.08001249
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O4/c1-2-23-15(21)5-6-19-16(22)20-7-8-24-14(10-20)11-3-4-12(17)13(18)9-11/h3-4,9,14H,2,5-8,10H2,1H3,(H,19,22)
• InChIKey: PJTXLHSAYMVZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2987216
• LogD (pH = 7.4): 2.2987213
• Log P: 2.2987216
• Molar Refractivity: 91.1013 cm^3
• Polarizability: 35.7172 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.65
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6