N-{4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutyl}acetamide

• ChemBase ID: 795410
• Molecular Formular: C16H20Cl2N2O3
• Molecular Mass: 359.2476
• Monoisotopic Mass: 358.08509787
• SMILES: N1(C(=O)CCCNC(=O)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H20Cl2N2O3/c1-11(21)19-6-2-3-16(22)20-7-8-23-15(10-20)12-4-5-13(17)14(18)9-12/h4-5,9,15H,2-3,6-8,10H2,1H3,(H,19,21)
• InChIKey: ZFOHMZNUGYGGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutyl}acetamide
• IUPAC Traditional name: N-{4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutyl}acetamide
• Synonyms: N-{4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-4-oxobutyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6112834
• LogD (pH = 7.4): 1.6112835
• Log P: 1.6112835
• Molar Refractivity: 89.4841 cm^3
• Polarizability: 34.976032 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.58
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5