3-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 753686
• Molecular Formular: C13H16Cl2N2O2
• Molecular Mass: 303.18434
• Monoisotopic Mass: 302.05888312
• SMILES: N1(C(=O)CCN)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: NCCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H16Cl2N2O2/c14-10-2-1-9(7-11(10)15)12-8-17(5-6-19-12)13(18)3-4-16/h1-2,7,12H,3-6,8,16H2
• InChIKey: SWNZPFYWHOKZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]propan-1-one
• Synonyms: 3-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4302757
• LogD (pH = 7.4): -0.20753776
• Log P: 1.5037758
• Molar Refractivity: 75.2853 cm^3
• Polarizability: 29.735445 Å^3
• Polar Surface Area: 55.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.32
• Polar Surface Area: 55.56 Å^2