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

• ChemBase ID: 695312
• Molecular Formular: C14H16Cl2N2O4
• Molecular Mass: 347.19384
• Monoisotopic Mass: 346.04871236
• SMILES: N1(C(=O)NCC(=O)OC)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COC(=O)CNC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H16Cl2N2O4/c1-21-13(19)7-17-14(20)18-4-5-22-12(8-18)9-2-3-10(15)11(16)6-9/h2-3,6,12H,4-5,7-8H2,1H3,(H,17,20)
• InChIKey: HYISVTRYOCOANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7049007
• LogD (pH = 7.4): 1.7049001
• Log P: 1.7049007
• Molar Refractivity: 81.6533 cm^3
• Polarizability: 32.0732 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.85
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4